Showing NP-Card for ritterazine K (NP0039209)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-20 21:42:26 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:12:25 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0039209 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | ritterazine K | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | ritterazine K is found in Ritterella tokioka. ritterazine K was first documented in 1995 (Fukuzawa, S., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0039209 (ritterazine K )
Mrv1652306202123423D
142154 0 0 0 0 999 V2000
-11.2134 -1.4385 -2.9769 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0114 -0.9520 -3.7826 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.1360 -1.1818 -5.3007 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.6511 -2.5670 -5.7315 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.8033 -2.6469 -7.2543 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.6143 -1.4638 -7.7943 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.6343 -1.4634 -9.3197 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.9718 -1.6118 -7.3495 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.0578 -0.1413 -7.2466 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.0154 -0.1696 -5.8135 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8049 -0.9980 -5.7988 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8946 -1.3894 -4.7725 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.9406 -0.2740 -4.5071 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8130 -0.0188 -3.1979 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7779 0.8123 -2.4834 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9302 1.6943 -3.4132 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8600 2.4667 -2.6481 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9626 1.5204 -1.8404 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8359 2.3036 -1.1494 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0111 1.4573 -0.2217 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1753 1.9789 0.1771 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9056 1.2420 1.0510 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4623 0.0019 1.5060 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7296 -0.5160 1.1157 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4644 0.2279 0.2516 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7638 -0.3766 -0.2108 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7678 0.6288 -0.8432 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4080 1.4664 0.2941 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8669 -0.1512 -1.6599 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6914 -1.1585 -0.8128 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.7873 -1.8794 -1.6264 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.5549 -2.7214 -0.7594 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7334 -0.8878 -2.3591 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.5535 -0.0697 -1.3399 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6549 -1.5860 -3.4372 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.8246 -2.9831 -3.1735 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2474 -0.8044 2.5011 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7147 -0.3639 2.6120 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4192 -1.1196 3.7461 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9003 -0.7603 3.8128 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1172 0.7536 3.9598 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5662 1.1699 3.9726 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6536 0.4686 3.6207 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8444 1.3473 3.4392 C 0 0 2 0 0 0 0 0 0 0 0 0
9.9657 0.7809 4.1158 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4819 1.7821 4.9972 C 0 0 1 0 0 0 0 0 0 0 0 0
11.2304 1.1129 6.1556 C 0 0 2 0 0 0 0 0 0 0 0 0
12.5148 0.4398 5.6752 C 0 0 2 0 0 0 0 0 0 0 0 0
13.3732 1.3876 4.8286 C 0 0 1 0 0 0 0 0 0 0 0 0
14.0313 2.4726 5.6884 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4155 0.6321 4.2062 O 0 0 0 0 0 0 0 0 0 0 0 0
12.4970 2.0209 3.7364 C 0 0 2 0 0 0 0 0 0 0 0 0
11.3411 2.6739 4.2715 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2320 2.5536 5.4589 C 0 0 1 0 0 0 0 0 0 0 0 0
9.5522 3.8719 6.1627 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4522 2.6787 4.1313 C 0 0 1 0 0 0 0 0 0 0 0 0
8.9227 3.8068 3.3759 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8790 2.6455 4.1648 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3173 3.2105 5.4844 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2239 3.3515 2.9442 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3946 4.7659 3.0202 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7159 3.0457 2.8305 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4017 1.5248 2.8057 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8644 1.1857 2.7329 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1112 1.7446 3.9679 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2423 1.8103 1.4512 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.3272 -2.5261 -3.0099 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1380 -0.9938 -3.3604 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1285 -1.1526 -1.9258 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9495 0.1360 -3.6479 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9728 -3.3661 -5.4162 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6323 -2.7651 -5.2863 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2946 -3.5947 -7.5064 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8077 -2.6626 -7.7151 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6282 -1.3534 -9.7370 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0702 -2.3925 -9.7042 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2585 -0.6469 -9.7003 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0133 -1.2397 -6.4481 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7226 0.6866 -7.5170 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0637 0.0876 -7.6470 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3632 -2.2909 -5.0965 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3477 0.1621 -5.2987 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3128 1.4861 -1.8043 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4354 1.0799 -4.1767 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5735 2.4054 -3.9461 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3335 3.2072 -1.9932 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2513 3.0311 -3.3652 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4799 0.8445 -2.5643 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1769 2.7343 -1.9138 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2451 3.1440 -0.5759 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5049 -1.1491 -0.9471 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2283 -0.8910 0.6395 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9202 0.8291 1.0218 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6633 2.0318 0.8629 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1380 2.1889 -0.0796 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3263 -0.7686 -2.3963 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0274 -1.9229 -0.3912 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1464 -0.6712 0.0547 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2964 -2.5382 -2.3556 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9268 -3.2989 -0.2875 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2656 -0.7062 -0.8063 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9269 0.4020 -0.5769 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1053 0.7492 -1.8111 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8223 -3.0967 -2.1989 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2111 -1.8608 2.2061 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7473 -0.7315 3.4743 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2076 -0.6661 1.6741 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3250 -2.2005 3.5845 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9420 -0.9077 4.7099 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3604 -1.2894 4.6564 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3882 -1.1303 2.9017 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6853 1.0454 4.9239 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6718 -0.5766 3.3458 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0918 1.4714 2.3795 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5960 0.3577 6.6347 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4930 1.8532 6.9187 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2617 -0.4490 5.0815 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0863 0.0621 6.5321 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6460 2.0238 6.4769 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7089 3.0848 5.0819 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3005 3.1377 6.1579 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9383 0.2062 4.9077 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1905 1.2735 2.9937 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0721 2.7688 3.1779 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6779 1.9035 6.1480 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1157 3.6911 7.0834 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6429 4.4061 6.4460 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1489 4.5463 5.5408 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9007 3.7250 3.3334 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6574 2.6442 6.3568 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6053 4.2577 5.6171 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2242 3.1822 5.5237 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7031 3.0234 2.0115 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3663 4.8999 3.0614 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1824 3.5485 3.6429 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3452 3.5200 1.9135 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8455 1.1546 1.8668 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1722 2.8364 4.0144 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0435 1.5051 3.9461 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5054 1.3540 4.9095 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9174 1.6502 0.6000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1352 2.8954 1.5724 H 0 0 0 0 0 0 0 0 0 0 0 0
21 20 2 0 0 0 0
35 36 1 1 0 0 0
27 29 1 0 0 0 0
33 34 1 1 0 0 0
18 17 1 0 0 0 0
15 83 1 1 0 0 0
22 23 2 0 0 0 0
17 16 1 0 0 0 0
16 15 1 0 0 0 0
29 15 1 0 0 0 0
3 4 1 0 0 0 0
22 66 1 0 0 0 0
23 37 1 0 0 0 0
37 38 1 0 0 0 0
64 66 1 0 0 0 0
64 38 1 0 0 0 0
25 24 2 0 0 0 0
24 23 1 0 0 0 0
25 20 1 0 0 0 0
29 30 1 0 0 0 0
64 63 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
63 41 1 0 0 0 0
15 14 1 0 0 0 0
33 31 1 0 0 0 0
31 30 1 0 0 0 0
33 14 1 0 0 0 0
63 62 1 0 0 0 0
41 42 1 0 0 0 0
58 60 1 0 0 0 0
60 62 1 0 0 0 0
58 42 1 0 0 0 0
3 10 1 6 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
42 43 2 0 0 0 0
43 44 1 0 0 0 0
56 58 1 0 0 0 0
56 44 1 0 0 0 0
14 13 2 0 0 0 0
13 12 1 0 0 0 0
35 33 1 0 0 0 0
35 12 1 0 0 0 0
6 9 1 0 0 0 0
44 45 1 0 0 0 0
46 54 1 0 0 0 0
56 54 1 0 0 0 0
25 26 1 0 0 0 0
64 65 1 1 0 0 0
20 19 1 0 0 0 0
38107 1 6 0 0 0
19 18 1 0 0 0 0
63137 1 6 0 0 0
12 11 1 0 0 0 0
41112 1 1 0 0 0
11 3 1 0 0 0 0
60 61 1 0 0 0 0
3 2 1 0 0 0 0
58 59 1 1 0 0 0
35 2 1 0 0 0 0
54 55 1 0 0 0 0
27 26 1 0 0 0 0
46 53 1 6 0 0 0
27 28 1 1 0 0 0
46 47 1 0 0 0 0
27 18 1 0 0 0 0
47 48 1 0 0 0 0
31 32 1 0 0 0 0
48 49 1 0 0 0 0
9 10 1 0 0 0 0
53 52 1 0 0 0 0
52 49 1 0 0 0 0
18 88 1 6 0 0 0
49 50 1 0 0 0 0
49 51 1 6 0 0 0
29 96 1 6 0 0 0
56 57 1 6 0 0 0
22 21 1 0 0 0 0
6 8 1 1 0 0 0
2 1 1 0 0 0 0
6 7 1 0 0 0 0
46 45 1 0 0 0 0
4 71 1 0 0 0 0
4 72 1 0 0 0 0
5 73 1 0 0 0 0
5 74 1 0 0 0 0
9 79 1 0 0 0 0
9 80 1 0 0 0 0
19 89 1 0 0 0 0
19 90 1 0 0 0 0
26 91 1 0 0 0 0
26 92 1 0 0 0 0
17 86 1 0 0 0 0
17 87 1 0 0 0 0
16 84 1 0 0 0 0
16 85 1 0 0 0 0
31 99 1 6 0 0 0
30 97 1 0 0 0 0
30 98 1 0 0 0 0
13 82 1 0 0 0 0
12 81 1 6 0 0 0
2 70 1 6 0 0 0
28 93 1 0 0 0 0
28 94 1 0 0 0 0
28 95 1 0 0 0 0
32100 1 0 0 0 0
1 67 1 0 0 0 0
1 68 1 0 0 0 0
1 69 1 0 0 0 0
36104 1 0 0 0 0
34101 1 0 0 0 0
34102 1 0 0 0 0
34103 1 0 0 0 0
37105 1 0 0 0 0
37106 1 0 0 0 0
66141 1 0 0 0 0
66142 1 0 0 0 0
39108 1 0 0 0 0
39109 1 0 0 0 0
40110 1 0 0 0 0
40111 1 0 0 0 0
60133 1 6 0 0 0
62135 1 0 0 0 0
62136 1 0 0 0 0
43113 1 0 0 0 0
44114 1 6 0 0 0
54125 1 1 0 0 0
65138 1 0 0 0 0
65139 1 0 0 0 0
65140 1 0 0 0 0
61134 1 0 0 0 0
59130 1 0 0 0 0
59131 1 0 0 0 0
59132 1 0 0 0 0
55126 1 0 0 0 0
55127 1 0 0 0 0
55128 1 0 0 0 0
47115 1 0 0 0 0
47116 1 0 0 0 0
48117 1 0 0 0 0
48118 1 0 0 0 0
52123 1 0 0 0 0
52124 1 0 0 0 0
50119 1 0 0 0 0
50120 1 0 0 0 0
50121 1 0 0 0 0
51122 1 0 0 0 0
57129 1 0 0 0 0
8 78 1 0 0 0 0
7 75 1 0 0 0 0
7 76 1 0 0 0 0
7 77 1 0 0 0 0
M END
3D MOL for NP0039209 (ritterazine K )
RDKit 3D
142154 0 0 0 0 0 0 0 0999 V2000
-11.2134 -1.4385 -2.9769 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0114 -0.9520 -3.7826 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.1360 -1.1818 -5.3007 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.6511 -2.5670 -5.7315 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8033 -2.6469 -7.2543 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6143 -1.4638 -7.7943 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.6343 -1.4634 -9.3197 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.9718 -1.6118 -7.3495 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.0578 -0.1413 -7.2466 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.0154 -0.1696 -5.8135 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8049 -0.9980 -5.7988 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8946 -1.3894 -4.7725 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.9406 -0.2740 -4.5071 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8130 -0.0188 -3.1979 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7779 0.8123 -2.4834 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9302 1.6943 -3.4132 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8600 2.4667 -2.6481 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9626 1.5204 -1.8404 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8359 2.3036 -1.1494 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0111 1.4573 -0.2217 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1753 1.9789 0.1771 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9056 1.2420 1.0510 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4623 0.0019 1.5060 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7296 -0.5160 1.1157 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4644 0.2279 0.2516 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7638 -0.3766 -0.2108 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7678 0.6288 -0.8432 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4080 1.4664 0.2941 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8669 -0.1512 -1.6599 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6914 -1.1585 -0.8128 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7873 -1.8794 -1.6264 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.5549 -2.7214 -0.7594 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7334 -0.8878 -2.3591 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.5535 -0.0697 -1.3399 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6549 -1.5860 -3.4372 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.8246 -2.9831 -3.1735 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2474 -0.8044 2.5011 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7147 -0.3639 2.6120 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4192 -1.1196 3.7461 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9003 -0.7603 3.8128 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1172 0.7536 3.9598 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5662 1.1699 3.9726 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6536 0.4686 3.6207 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8444 1.3473 3.4392 C 0 0 2 0 0 0 0 0 0 0 0 0
9.9657 0.7809 4.1158 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4819 1.7821 4.9972 C 0 0 1 0 0 0 0 0 0 0 0 0
11.2304 1.1129 6.1556 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5148 0.4398 5.6752 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3732 1.3876 4.8286 C 0 0 1 0 0 0 0 0 0 0 0 0
14.0313 2.4726 5.6884 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4155 0.6321 4.2062 O 0 0 0 0 0 0 0 0 0 0 0 0
12.4970 2.0209 3.7364 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3411 2.6739 4.2715 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2320 2.5536 5.4589 C 0 0 1 0 0 0 0 0 0 0 0 0
9.5522 3.8719 6.1627 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4522 2.6787 4.1313 C 0 0 1 0 0 0 0 0 0 0 0 0
8.9227 3.8068 3.3759 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8790 2.6455 4.1648 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3173 3.2105 5.4844 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2239 3.3515 2.9442 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3946 4.7659 3.0202 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7159 3.0457 2.8305 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4017 1.5248 2.8057 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8644 1.1857 2.7329 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1112 1.7446 3.9679 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2423 1.8103 1.4512 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3272 -2.5261 -3.0099 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1380 -0.9938 -3.3604 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1285 -1.1526 -1.9258 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9495 0.1360 -3.6479 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9728 -3.3661 -5.4162 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6323 -2.7651 -5.2863 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2946 -3.5947 -7.5064 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8077 -2.6626 -7.7151 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6282 -1.3534 -9.7370 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0702 -2.3925 -9.7042 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.2513 3.0311 -3.3652 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.9268 -3.2989 -0.2875 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2656 -0.7062 -0.8063 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9269 0.4020 -0.5769 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1053 0.7492 -1.8111 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8223 -3.0967 -2.1989 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2111 -1.8608 2.2061 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7473 -0.7315 3.4743 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2076 -0.6661 1.6741 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3250 -2.2005 3.5845 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9420 -0.9077 4.7099 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3604 -1.2894 4.6564 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.6853 1.0454 4.9239 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6718 -0.5766 3.3458 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0918 1.4714 2.3795 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5960 0.3577 6.6347 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4930 1.8532 6.9187 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2617 -0.4490 5.0815 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0863 0.0621 6.5321 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6460 2.0238 6.4769 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7089 3.0848 5.0819 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3005 3.1377 6.1579 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9383 0.2062 4.9077 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1905 1.2735 2.9937 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0721 2.7688 3.1779 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6779 1.9035 6.1480 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1157 3.6911 7.0834 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6429 4.4061 6.4460 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1489 4.5463 5.5408 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9007 3.7250 3.3334 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6574 2.6442 6.3568 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6053 4.2577 5.6171 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2242 3.1822 5.5237 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7031 3.0234 2.0115 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3663 4.8999 3.0614 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1824 3.5485 3.6429 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3452 3.5200 1.9135 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8455 1.1546 1.8668 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1722 2.8364 4.0144 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0435 1.5051 3.9461 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5054 1.3540 4.9095 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9174 1.6502 0.6000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1352 2.8954 1.5724 H 0 0 0 0 0 0 0 0 0 0 0 0
21 20 2 0
35 36 1 1
27 29 1 0
33 34 1 1
18 17 1 0
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22 23 2 0
17 16 1 0
16 15 1 0
29 15 1 0
3 4 1 0
22 66 1 0
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64 66 1 0
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25 24 2 0
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38 39 1 0
39 40 1 0
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41 42 1 0
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3 10 1 6
4 5 1 0
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42 43 2 0
43 44 1 0
56 58 1 0
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14 13 2 0
13 12 1 0
35 33 1 0
35 12 1 0
6 9 1 0
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25 26 1 0
64 65 1 1
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19 18 1 0
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41112 1 1
11 3 1 0
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32100 1 0
1 67 1 0
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34101 1 0
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39108 1 0
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40110 1 0
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60133 1 6
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57129 1 0
8 78 1 0
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7 76 1 0
7 77 1 0
M END
3D SDF for NP0039209 (ritterazine K )
Mrv1652306202123423D
142154 0 0 0 0 999 V2000
-11.2134 -1.4385 -2.9769 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0114 -0.9520 -3.7826 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.1360 -1.1818 -5.3007 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.6511 -2.5670 -5.7315 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.8033 -2.6469 -7.2543 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.6143 -1.4638 -7.7943 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.6343 -1.4634 -9.3197 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.9718 -1.6118 -7.3495 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.0578 -0.1413 -7.2466 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.0154 -0.1696 -5.8135 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8049 -0.9980 -5.7988 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8946 -1.3894 -4.7725 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.9406 -0.2740 -4.5071 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8130 -0.0188 -3.1979 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7779 0.8123 -2.4834 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9302 1.6943 -3.4132 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8600 2.4667 -2.6481 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9626 1.5204 -1.8404 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8359 2.3036 -1.1494 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0111 1.4573 -0.2217 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1753 1.9789 0.1771 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9056 1.2420 1.0510 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4623 0.0019 1.5060 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7296 -0.5160 1.1157 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4644 0.2279 0.2516 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7638 -0.3766 -0.2108 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7678 0.6288 -0.8432 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4080 1.4664 0.2941 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8669 -0.1512 -1.6599 C 0 0 1 0 0 0 0 0 0 0 0 0
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-6.7873 -1.8794 -1.6264 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.5549 -2.7214 -0.7594 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7334 -0.8878 -2.3591 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.5535 -0.0697 -1.3399 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6549 -1.5860 -3.4372 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.8246 -2.9831 -3.1735 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2474 -0.8044 2.5011 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7147 -0.3639 2.6120 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4192 -1.1196 3.7461 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9003 -0.7603 3.8128 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1172 0.7536 3.9598 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5662 1.1699 3.9726 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6536 0.4686 3.6207 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8444 1.3473 3.4392 C 0 0 2 0 0 0 0 0 0 0 0 0
9.9657 0.7809 4.1158 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4819 1.7821 4.9972 C 0 0 1 0 0 0 0 0 0 0 0 0
11.2304 1.1129 6.1556 C 0 0 2 0 0 0 0 0 0 0 0 0
12.5148 0.4398 5.6752 C 0 0 2 0 0 0 0 0 0 0 0 0
13.3732 1.3876 4.8286 C 0 0 1 0 0 0 0 0 0 0 0 0
14.0313 2.4726 5.6884 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4155 0.6321 4.2062 O 0 0 0 0 0 0 0 0 0 0 0 0
12.4970 2.0209 3.7364 C 0 0 2 0 0 0 0 0 0 0 0 0
11.3411 2.6739 4.2715 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2320 2.5536 5.4589 C 0 0 1 0 0 0 0 0 0 0 0 0
9.5522 3.8719 6.1627 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4522 2.6787 4.1313 C 0 0 1 0 0 0 0 0 0 0 0 0
8.9227 3.8068 3.3759 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8790 2.6455 4.1648 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3173 3.2105 5.4844 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2239 3.3515 2.9442 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3946 4.7659 3.0202 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7159 3.0457 2.8305 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4017 1.5248 2.8057 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8644 1.1857 2.7329 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1112 1.7446 3.9679 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2423 1.8103 1.4512 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.3272 -2.5261 -3.0099 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1380 -0.9938 -3.3604 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1285 -1.1526 -1.9258 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9495 0.1360 -3.6479 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9728 -3.3661 -5.4162 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6323 -2.7651 -5.2863 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2946 -3.5947 -7.5064 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.3335 3.2072 -1.9932 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2513 3.0311 -3.3652 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4799 0.8445 -2.5643 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1769 2.7343 -1.9138 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2451 3.1440 -0.5759 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5049 -1.1491 -0.9471 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2283 -0.8910 0.6395 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9202 0.8291 1.0218 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6633 2.0318 0.8629 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1380 2.1889 -0.0796 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3263 -0.7686 -2.3963 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0274 -1.9229 -0.3912 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1464 -0.6712 0.0547 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2964 -2.5382 -2.3556 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9268 -3.2989 -0.2875 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2656 -0.7062 -0.8063 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9269 0.4020 -0.5769 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1053 0.7492 -1.8111 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8223 -3.0967 -2.1989 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2111 -1.8608 2.2061 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7473 -0.7315 3.4743 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2076 -0.6661 1.6741 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3250 -2.2005 3.5845 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9420 -0.9077 4.7099 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3604 -1.2894 4.6564 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.6853 1.0454 4.9239 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6718 -0.5766 3.3458 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0918 1.4714 2.3795 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5960 0.3577 6.6347 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4930 1.8532 6.9187 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2617 -0.4490 5.0815 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0863 0.0621 6.5321 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6460 2.0238 6.4769 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7089 3.0848 5.0819 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3005 3.1377 6.1579 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9383 0.2062 4.9077 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1905 1.2735 2.9937 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0721 2.7688 3.1779 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6779 1.9035 6.1480 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1157 3.6911 7.0834 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6429 4.4061 6.4460 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1489 4.5463 5.5408 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9007 3.7250 3.3334 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6574 2.6442 6.3568 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6053 4.2577 5.6171 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2242 3.1822 5.5237 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7031 3.0234 2.0115 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3663 4.8999 3.0614 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1824 3.5485 3.6429 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3452 3.5200 1.9135 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8455 1.1546 1.8668 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1722 2.8364 4.0144 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0435 1.5051 3.9461 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5054 1.3540 4.9095 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9174 1.6502 0.6000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1352 2.8954 1.5724 H 0 0 0 0 0 0 0 0 0 0 0 0
21 20 2 0 0 0 0
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48117 1 0 0 0 0
48118 1 0 0 0 0
52123 1 0 0 0 0
52124 1 0 0 0 0
50119 1 0 0 0 0
50120 1 0 0 0 0
50121 1 0 0 0 0
51122 1 0 0 0 0
57129 1 0 0 0 0
8 78 1 0 0 0 0
7 75 1 0 0 0 0
7 76 1 0 0 0 0
7 77 1 0 0 0 0
M END
> <DATABASE_ID>
NP0039209
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@]1([H])C([H])([H])[C@@]2([H])[C@]([H])(C3=C([H])[C@]4([H])O[C@]5(OC([H])([H])[C@@](O[H])(C([H])([H])[H])C([H])([H])C5([H])[H])[C@@]([H])(C([H])([H])[H])[C@]4(O[H])[C@@]13C([H])([H])[H])C([H])([H])C([H])([H])[C@@]1([H])C([H])([H])C3=NC4=C(N=C3C([H])([H])[C@]21C([H])([H])[H])C([H])([H])[C@]1([H])C([H])([H])C([H])([H])[C@@]2([H])C3=C([H])[C@]5([H])O[C@@]6(OC([H])([H])[C@@](O[H])(C([H])([H])[H])C([H])([H])C6([H])[H])[C@@]([H])(C([H])([H])[H])[C@]5(O[H])[C@@]3(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[C@]2([H])[C@@]1(C([H])([H])[H])C4([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C54H76N2O10/c1-27-51(15-13-45(3,59)25-63-51)65-43-21-35-31-11-9-29-17-37-39(23-47(29,5)33(31)19-41(57)49(35,7)53(27,43)61)55-38-18-30-10-12-32-34(48(30,6)24-40(38)56-37)20-42(58)50(8)36(32)22-44-54(50,62)28(2)52(66-44)16-14-46(4,60)26-64-52/h21-22,27-34,41-44,57-62H,9-20,23-26H2,1-8H3/t27-,28-,29+,30+,31-,32-,33+,34+,41-,42-,43+,44+,45-,46-,47+,48+,49-,50-,51-,52+,53-,54-/m1/s1
> <INCHI_KEY>
IANYVIYHCFUSSX-JSUDEKIGSA-N
> <FORMULA>
C54H76N2O10
> <MOLECULAR_WEIGHT>
913.206
> <EXACT_MASS>
912.549996655
> <JCHEM_ACCEPTOR_COUNT>
12
> <JCHEM_ATOM_COUNT>
142
> <JCHEM_AVERAGE_POLARIZABILITY>
107.86706252802159
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,5R,5'S,5''R,6'S,8'R,9'R,10'S,11'S,12'S,14'S,17'R,20'S,26'S,27'S,29'R,30'R,31'S,32'S,35'S,38'R,41'S)-5,5',5'',9',11',26',30',32'-octamethyldispiro[oxane-2,33'-[13,34]dioxa-[2,23]diazundecacyclo[22.18.0.0^{3,22}.0^{5,20}.0^{6,17}.0^{9,16}.0^{10,14}.0^{26,41}.0^{27,38}.0^{30,37}.0^{31,35}]dotetracontane-12',2''-oxane]-1'(24'),2',15',22',36'-pentaene-5,5'',8',10',29',31'-hexol
> <ALOGPS_LOGP>
4.33
> <JCHEM_LOGP>
3.4341716106666667
> <ALOGPS_LOGS>
-5.47
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
13
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.15478366582023
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.600293863491434
> <JCHEM_PKA_STRONGEST_BASIC>
1.5235493744705635
> <JCHEM_POLAR_SURFACE_AREA>
184.07999999999998
> <JCHEM_REFRACTIVITY>
244.6460000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.09e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R,5R,5'S,5''R,6'S,8'R,9'R,10'S,11'S,12'S,14'S,17'R,20'S,26'S,27'S,29'R,30'R,31'S,32'S,35'S,38'R,41'S)-5,5',5'',9',11',26',30',32'-octamethyldispiro[oxane-2,33'-[13,34]dioxa-[2,23]diazundecacyclo[22.18.0.0^{3,22}.0^{5,20}.0^{6,17}.0^{9,16}.0^{10,14}.0^{26,41}.0^{27,38}.0^{30,37}.0^{31,35}]dotetracontane-12',2''-oxane]-1'(24'),2',15',22',36'-pentaene-5,5'',8',10',29',31'-hexol
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0039209 (ritterazine K )
RDKit 3D
142154 0 0 0 0 0 0 0 0999 V2000
-11.2134 -1.4385 -2.9769 C 0 0 0 0 0 0 0 0 0 0 0 0
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7 76 1 0
7 77 1 0
M END
PDB for NP0039209 (ritterazine K )HEADER PROTEIN 20-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 20-JUN-21 0 HETATM 1 C UNK 0 -11.213 -1.438 -2.977 0.00 0.00 C+0 HETATM 2 C UNK 0 -10.011 -0.952 -3.783 0.00 0.00 C+0 HETATM 3 C UNK 0 -10.136 -1.182 -5.301 0.00 0.00 C+0 HETATM 4 C UNK 0 -10.651 -2.567 -5.731 0.00 0.00 C+0 HETATM 5 C UNK 0 -10.803 -2.647 -7.254 0.00 0.00 C+0 HETATM 6 C UNK 0 -11.614 -1.464 -7.794 0.00 0.00 C+0 HETATM 7 C UNK 0 -11.634 -1.463 -9.320 0.00 0.00 C+0 HETATM 8 O UNK 0 -12.972 -1.612 -7.349 0.00 0.00 O+0 HETATM 9 C UNK 0 -11.058 -0.141 -7.247 0.00 0.00 C+0 HETATM 10 O UNK 0 -11.015 -0.170 -5.814 0.00 0.00 O+0 HETATM 11 O UNK 0 -8.805 -0.998 -5.799 0.00 0.00 O+0 HETATM 12 C UNK 0 -7.895 -1.389 -4.773 0.00 0.00 C+0 HETATM 13 C UNK 0 -6.941 -0.274 -4.507 0.00 0.00 C+0 HETATM 14 C UNK 0 -6.813 -0.019 -3.198 0.00 0.00 C+0 HETATM 15 C UNK 0 -5.778 0.812 -2.483 0.00 0.00 C+0 HETATM 16 C UNK 0 -4.930 1.694 -3.413 0.00 0.00 C+0 HETATM 17 C UNK 0 -3.860 2.467 -2.648 0.00 0.00 C+0 HETATM 18 C UNK 0 -2.963 1.520 -1.840 0.00 0.00 C+0 HETATM 19 C UNK 0 -1.836 2.304 -1.149 0.00 0.00 C+0 HETATM 20 C UNK 0 -1.011 1.457 -0.222 0.00 0.00 C+0 HETATM 21 N UNK 0 0.175 1.979 0.177 0.00 0.00 N+0 HETATM 22 C UNK 0 0.906 1.242 1.051 0.00 0.00 C+0 HETATM 23 C UNK 0 0.462 0.002 1.506 0.00 0.00 C+0 HETATM 24 N UNK 0 -0.730 -0.516 1.116 0.00 0.00 N+0 HETATM 25 C UNK 0 -1.464 0.228 0.252 0.00 0.00 C+0 HETATM 26 C UNK 0 -2.764 -0.377 -0.211 0.00 0.00 C+0 HETATM 27 C UNK 0 -3.768 0.629 -0.843 0.00 0.00 C+0 HETATM 28 C UNK 0 -4.408 1.466 0.294 0.00 0.00 C+0 HETATM 29 C UNK 0 -4.867 -0.151 -1.660 0.00 0.00 C+0 HETATM 30 C UNK 0 -5.691 -1.159 -0.813 0.00 0.00 C+0 HETATM 31 C UNK 0 -6.787 -1.879 -1.626 0.00 0.00 C+0 HETATM 32 O UNK 0 -7.555 -2.721 -0.759 0.00 0.00 O+0 HETATM 33 C UNK 0 -7.733 -0.888 -2.359 0.00 0.00 C+0 HETATM 34 C UNK 0 -8.553 -0.070 -1.340 0.00 0.00 C+0 HETATM 35 C UNK 0 -8.655 -1.586 -3.437 0.00 0.00 C+0 HETATM 36 O UNK 0 -8.825 -2.983 -3.174 0.00 0.00 O+0 HETATM 37 C UNK 0 1.247 -0.804 2.501 0.00 0.00 C+0 HETATM 38 C UNK 0 2.715 -0.364 2.612 0.00 0.00 C+0 HETATM 39 C UNK 0 3.419 -1.120 3.746 0.00 0.00 C+0 HETATM 40 C UNK 0 4.900 -0.760 3.813 0.00 0.00 C+0 HETATM 41 C UNK 0 5.117 0.754 3.960 0.00 0.00 C+0 HETATM 42 C UNK 0 6.566 1.170 3.973 0.00 0.00 C+0 HETATM 43 C UNK 0 7.654 0.469 3.621 0.00 0.00 C+0 HETATM 44 C UNK 0 8.844 1.347 3.439 0.00 0.00 C+0 HETATM 45 O UNK 0 9.966 0.781 4.116 0.00 0.00 O+0 HETATM 46 C UNK 0 10.482 1.782 4.997 0.00 0.00 C+0 HETATM 47 C UNK 0 11.230 1.113 6.156 0.00 0.00 C+0 HETATM 48 C UNK 0 12.515 0.440 5.675 0.00 0.00 C+0 HETATM 49 C UNK 0 13.373 1.388 4.829 0.00 0.00 C+0 HETATM 50 C UNK 0 14.031 2.473 5.688 0.00 0.00 C+0 HETATM 51 O UNK 0 14.415 0.632 4.206 0.00 0.00 O+0 HETATM 52 C UNK 0 12.497 2.021 3.736 0.00 0.00 C+0 HETATM 53 O UNK 0 11.341 2.674 4.271 0.00 0.00 O+0 HETATM 54 C UNK 0 9.232 2.554 5.459 0.00 0.00 C+0 HETATM 55 C UNK 0 9.552 3.872 6.163 0.00 0.00 C+0 HETATM 56 C UNK 0 8.452 2.679 4.131 0.00 0.00 C+0 HETATM 57 O UNK 0 8.923 3.807 3.376 0.00 0.00 O+0 HETATM 58 C UNK 0 6.879 2.646 4.165 0.00 0.00 C+0 HETATM 59 C UNK 0 6.317 3.211 5.484 0.00 0.00 C+0 HETATM 60 C UNK 0 6.224 3.352 2.944 0.00 0.00 C+0 HETATM 61 O UNK 0 6.395 4.766 3.020 0.00 0.00 O+0 HETATM 62 C UNK 0 4.716 3.046 2.830 0.00 0.00 C+0 HETATM 63 C UNK 0 4.402 1.525 2.806 0.00 0.00 C+0 HETATM 64 C UNK 0 2.864 1.186 2.733 0.00 0.00 C+0 HETATM 65 C UNK 0 2.111 1.745 3.968 0.00 0.00 C+0 HETATM 66 C UNK 0 2.242 1.810 1.451 0.00 0.00 C+0 HETATM 67 H UNK 0 -11.327 -2.526 -3.010 0.00 0.00 H+0 HETATM 68 H UNK 0 -12.138 -0.994 -3.360 0.00 0.00 H+0 HETATM 69 H UNK 0 -11.129 -1.153 -1.926 0.00 0.00 H+0 HETATM 70 H UNK 0 -9.950 0.136 -3.648 0.00 0.00 H+0 HETATM 71 H UNK 0 -9.973 -3.366 -5.416 0.00 0.00 H+0 HETATM 72 H UNK 0 -11.632 -2.765 -5.286 0.00 0.00 H+0 HETATM 73 H UNK 0 -11.295 -3.595 -7.506 0.00 0.00 H+0 HETATM 74 H UNK 0 -9.808 -2.663 -7.715 0.00 0.00 H+0 HETATM 75 H UNK 0 -10.628 -1.353 -9.737 0.00 0.00 H+0 HETATM 76 H UNK 0 -12.070 -2.393 -9.704 0.00 0.00 H+0 HETATM 77 H UNK 0 -12.258 -0.647 -9.700 0.00 0.00 H+0 HETATM 78 H UNK 0 -13.013 -1.240 -6.448 0.00 0.00 H+0 HETATM 79 H UNK 0 -11.723 0.687 -7.517 0.00 0.00 H+0 HETATM 80 H UNK 0 -10.064 0.088 -7.647 0.00 0.00 H+0 HETATM 81 H UNK 0 -7.363 -2.291 -5.096 0.00 0.00 H+0 HETATM 82 H UNK 0 -6.348 0.162 -5.299 0.00 0.00 H+0 HETATM 83 H UNK 0 -6.313 1.486 -1.804 0.00 0.00 H+0 HETATM 84 H UNK 0 -4.435 1.080 -4.177 0.00 0.00 H+0 HETATM 85 H UNK 0 -5.574 2.405 -3.946 0.00 0.00 H+0 HETATM 86 H UNK 0 -4.333 3.207 -1.993 0.00 0.00 H+0 HETATM 87 H UNK 0 -3.251 3.031 -3.365 0.00 0.00 H+0 HETATM 88 H UNK 0 -2.480 0.845 -2.564 0.00 0.00 H+0 HETATM 89 H UNK 0 -1.177 2.734 -1.914 0.00 0.00 H+0 HETATM 90 H UNK 0 -2.245 3.144 -0.576 0.00 0.00 H+0 HETATM 91 H UNK 0 -2.505 -1.149 -0.947 0.00 0.00 H+0 HETATM 92 H UNK 0 -3.228 -0.891 0.640 0.00 0.00 H+0 HETATM 93 H UNK 0 -4.920 0.829 1.022 0.00 0.00 H+0 HETATM 94 H UNK 0 -3.663 2.032 0.863 0.00 0.00 H+0 HETATM 95 H UNK 0 -5.138 2.189 -0.080 0.00 0.00 H+0 HETATM 96 H UNK 0 -4.326 -0.769 -2.396 0.00 0.00 H+0 HETATM 97 H UNK 0 -5.027 -1.923 -0.391 0.00 0.00 H+0 HETATM 98 H UNK 0 -6.146 -0.671 0.055 0.00 0.00 H+0 HETATM 99 H UNK 0 -6.296 -2.538 -2.356 0.00 0.00 H+0 HETATM 100 H UNK 0 -6.927 -3.299 -0.288 0.00 0.00 H+0 HETATM 101 H UNK 0 -9.266 -0.706 -0.806 0.00 0.00 H+0 HETATM 102 H UNK 0 -7.927 0.402 -0.577 0.00 0.00 H+0 HETATM 103 H UNK 0 -9.105 0.749 -1.811 0.00 0.00 H+0 HETATM 104 H UNK 0 -8.822 -3.097 -2.199 0.00 0.00 H+0 HETATM 105 H UNK 0 1.211 -1.861 2.206 0.00 0.00 H+0 HETATM 106 H UNK 0 0.747 -0.732 3.474 0.00 0.00 H+0 HETATM 107 H UNK 0 3.208 -0.666 1.674 0.00 0.00 H+0 HETATM 108 H UNK 0 3.325 -2.200 3.584 0.00 0.00 H+0 HETATM 109 H UNK 0 2.942 -0.908 4.710 0.00 0.00 H+0 HETATM 110 H UNK 0 5.360 -1.289 4.656 0.00 0.00 H+0 HETATM 111 H UNK 0 5.388 -1.130 2.902 0.00 0.00 H+0 HETATM 112 H UNK 0 4.685 1.045 4.924 0.00 0.00 H+0 HETATM 113 H UNK 0 7.672 -0.577 3.346 0.00 0.00 H+0 HETATM 114 H UNK 0 9.092 1.471 2.380 0.00 0.00 H+0 HETATM 115 H UNK 0 10.596 0.358 6.635 0.00 0.00 H+0 HETATM 116 H UNK 0 11.493 1.853 6.919 0.00 0.00 H+0 HETATM 117 H UNK 0 12.262 -0.449 5.082 0.00 0.00 H+0 HETATM 118 H UNK 0 13.086 0.062 6.532 0.00 0.00 H+0 HETATM 119 H UNK 0 14.646 2.024 6.477 0.00 0.00 H+0 HETATM 120 H UNK 0 14.709 3.085 5.082 0.00 0.00 H+0 HETATM 121 H UNK 0 13.300 3.138 6.158 0.00 0.00 H+0 HETATM 122 H UNK 0 14.938 0.206 4.908 0.00 0.00 H+0 HETATM 123 H UNK 0 12.191 1.274 2.994 0.00 0.00 H+0 HETATM 124 H UNK 0 13.072 2.769 3.178 0.00 0.00 H+0 HETATM 125 H UNK 0 8.678 1.904 6.148 0.00 0.00 H+0 HETATM 126 H UNK 0 10.116 3.691 7.083 0.00 0.00 H+0 HETATM 127 H UNK 0 8.643 4.406 6.446 0.00 0.00 H+0 HETATM 128 H UNK 0 10.149 4.546 5.541 0.00 0.00 H+0 HETATM 129 H UNK 0 9.901 3.725 3.333 0.00 0.00 H+0 HETATM 130 H UNK 0 6.657 2.644 6.357 0.00 0.00 H+0 HETATM 131 H UNK 0 6.605 4.258 5.617 0.00 0.00 H+0 HETATM 132 H UNK 0 5.224 3.182 5.524 0.00 0.00 H+0 HETATM 133 H UNK 0 6.703 3.023 2.011 0.00 0.00 H+0 HETATM 134 H UNK 0 7.366 4.900 3.061 0.00 0.00 H+0 HETATM 135 H UNK 0 4.182 3.549 3.643 0.00 0.00 H+0 HETATM 136 H UNK 0 4.345 3.520 1.914 0.00 0.00 H+0 HETATM 137 H UNK 0 4.846 1.155 1.867 0.00 0.00 H+0 HETATM 138 H UNK 0 2.172 2.836 4.014 0.00 0.00 H+0 HETATM 139 H UNK 0 1.044 1.505 3.946 0.00 0.00 H+0 HETATM 140 H UNK 0 2.505 1.354 4.910 0.00 0.00 H+0 HETATM 141 H UNK 0 2.917 1.650 0.600 0.00 0.00 H+0 HETATM 142 H UNK 0 2.135 2.895 1.572 0.00 0.00 H+0 CONECT 1 2 67 68 69 CONECT 2 3 35 1 70 CONECT 3 4 10 11 2 CONECT 4 3 5 71 72 CONECT 5 4 6 73 74 CONECT 6 5 9 8 7 CONECT 7 6 75 76 77 CONECT 8 6 78 CONECT 9 6 10 79 80 CONECT 10 3 9 CONECT 11 12 3 CONECT 12 13 35 11 81 CONECT 13 14 12 82 CONECT 14 15 33 13 CONECT 15 83 16 29 14 CONECT 16 17 15 84 85 CONECT 17 18 16 86 87 CONECT 18 17 19 27 88 CONECT 19 20 18 89 90 CONECT 20 21 25 19 CONECT 21 20 22 CONECT 22 23 66 21 CONECT 23 22 37 24 CONECT 24 25 23 CONECT 25 24 20 26 CONECT 26 25 27 91 92 CONECT 27 29 26 28 18 CONECT 28 27 93 94 95 CONECT 29 27 15 30 96 CONECT 30 29 31 97 98 CONECT 31 33 30 32 99 CONECT 32 31 100 CONECT 33 34 31 14 35 CONECT 34 33 101 102 103 CONECT 35 36 33 12 2 CONECT 36 35 104 CONECT 37 23 38 105 106 CONECT 38 37 64 39 107 CONECT 39 38 40 108 109 CONECT 40 39 41 110 111 CONECT 41 40 63 42 112 CONECT 42 41 58 43 CONECT 43 42 44 113 CONECT 44 43 56 45 114 CONECT 45 44 46 CONECT 46 54 53 47 45 CONECT 47 46 48 115 116 CONECT 48 47 49 117 118 CONECT 49 48 52 50 51 CONECT 50 49 119 120 121 CONECT 51 49 122 CONECT 52 53 49 123 124 CONECT 53 46 52 CONECT 54 46 56 55 125 CONECT 55 54 126 127 128 CONECT 56 58 44 54 57 CONECT 57 56 129 CONECT 58 60 42 56 59 CONECT 59 58 130 131 132 CONECT 60 58 62 61 133 CONECT 61 60 134 CONECT 62 63 60 135 136 CONECT 63 64 41 62 137 CONECT 64 66 38 63 65 CONECT 65 64 138 139 140 CONECT 66 22 64 141 142 CONECT 67 1 CONECT 68 1 CONECT 69 1 CONECT 70 2 CONECT 71 4 CONECT 72 4 CONECT 73 5 CONECT 74 5 CONECT 75 7 CONECT 76 7 CONECT 77 7 CONECT 78 8 CONECT 79 9 CONECT 80 9 CONECT 81 12 CONECT 82 13 CONECT 83 15 CONECT 84 16 CONECT 85 16 CONECT 86 17 CONECT 87 17 CONECT 88 18 CONECT 89 19 CONECT 90 19 CONECT 91 26 CONECT 92 26 CONECT 93 28 CONECT 94 28 CONECT 95 28 CONECT 96 29 CONECT 97 30 CONECT 98 30 CONECT 99 31 CONECT 100 32 CONECT 101 34 CONECT 102 34 CONECT 103 34 CONECT 104 36 CONECT 105 37 CONECT 106 37 CONECT 107 38 CONECT 108 39 CONECT 109 39 CONECT 110 40 CONECT 111 40 CONECT 112 41 CONECT 113 43 CONECT 114 44 CONECT 115 47 CONECT 116 47 CONECT 117 48 CONECT 118 48 CONECT 119 50 CONECT 120 50 CONECT 121 50 CONECT 122 51 CONECT 123 52 CONECT 124 52 CONECT 125 54 CONECT 126 55 CONECT 127 55 CONECT 128 55 CONECT 129 57 CONECT 130 59 CONECT 131 59 CONECT 132 59 CONECT 133 60 CONECT 134 61 CONECT 135 62 CONECT 136 62 CONECT 137 63 CONECT 138 65 CONECT 139 65 CONECT 140 65 CONECT 141 66 CONECT 142 66 MASTER 0 0 0 0 0 0 0 0 142 0 308 0 END SMILES for NP0039209 (ritterazine K )[H]O[C@]1([H])C([H])([H])[C@@]2([H])[C@]([H])(C3=C([H])[C@]4([H])O[C@]5(OC([H])([H])[C@@](O[H])(C([H])([H])[H])C([H])([H])C5([H])[H])[C@@]([H])(C([H])([H])[H])[C@]4(O[H])[C@@]13C([H])([H])[H])C([H])([H])C([H])([H])[C@@]1([H])C([H])([H])C3=NC4=C(N=C3C([H])([H])[C@]21C([H])([H])[H])C([H])([H])[C@]1([H])C([H])([H])C([H])([H])[C@@]2([H])C3=C([H])[C@]5([H])O[C@@]6(OC([H])([H])[C@@](O[H])(C([H])([H])[H])C([H])([H])C6([H])[H])[C@@]([H])(C([H])([H])[H])[C@]5(O[H])[C@@]3(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[C@]2([H])[C@@]1(C([H])([H])[H])C4([H])[H] INCHI for NP0039209 (ritterazine K )InChI=1S/C54H76N2O10/c1-27-51(15-13-45(3,59)25-63-51)65-43-21-35-31-11-9-29-17-37-39(23-47(29,5)33(31)19-41(57)49(35,7)53(27,43)61)55-38-18-30-10-12-32-34(48(30,6)24-40(38)56-37)20-42(58)50(8)36(32)22-44-54(50,62)28(2)52(66-44)16-14-46(4,60)26-64-52/h21-22,27-34,41-44,57-62H,9-20,23-26H2,1-8H3/t27-,28-,29+,30+,31-,32-,33+,34+,41-,42-,43+,44+,45-,46-,47+,48+,49-,50-,51-,52+,53-,54-/m1/s1 3D Structure for NP0039209 (ritterazine K ) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C54H76N2O10 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 913.2060 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 912.55000 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R,5R,5'S,5''R,6'S,8'R,9'R,10'S,11'S,12'S,14'S,17'R,20'S,26'S,27'S,29'R,30'R,31'S,32'S,35'S,38'R,41'S)-5,5',5'',9',11',26',30',32'-octamethyldispiro[oxane-2,33'-[13,34]dioxa-[2,23]diazundecacyclo[22.18.0.0^{3,22}.0^{5,20}.0^{6,17}.0^{9,16}.0^{10,14}.0^{26,41}.0^{27,38}.0^{30,37}.0^{31,35}]dotetracontane-12',2''-oxane]-1'(24'),2',15',22',36'-pentaene-5,5'',8',10',29',31'-hexol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R,5R,5'S,5''R,6'S,8'R,9'R,10'S,11'S,12'S,14'S,17'R,20'S,26'S,27'S,29'R,30'R,31'S,32'S,35'S,38'R,41'S)-5,5',5'',9',11',26',30',32'-octamethyldispiro[oxane-2,33'-[13,34]dioxa-[2,23]diazundecacyclo[22.18.0.0^{3,22}.0^{5,20}.0^{6,17}.0^{9,16}.0^{10,14}.0^{26,41}.0^{27,38}.0^{30,37}.0^{31,35}]dotetracontane-12',2''-oxane]-1'(24'),2',15',22',36'-pentaene-5,5'',8',10',29',31'-hexol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]O[C@]1([H])C([H])([H])[C@@]2([H])[C@]([H])(C3=C([H])[C@]4([H])O[C@]5(OC([H])([H])[C@@](O[H])(C([H])([H])[H])C([H])([H])C5([H])[H])[C@@]([H])(C([H])([H])[H])[C@]4(O[H])[C@@]13C([H])([H])[H])C([H])([H])C([H])([H])[C@@]1([H])C([H])([H])C3=NC4=C(N=C3C([H])([H])[C@]21C([H])([H])[H])C([H])([H])[C@]1([H])C([H])([H])C([H])([H])[C@@]2([H])C3=C([H])[C@]5([H])O[C@@]6(OC([H])([H])[C@@](O[H])(C([H])([H])[H])C([H])([H])C6([H])[H])[C@@]([H])(C([H])([H])[H])[C@]5(O[H])[C@@]3(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[C@]2([H])[C@@]1(C([H])([H])[H])C4([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C54H76N2O10/c1-27-51(15-13-45(3,59)25-63-51)65-43-21-35-31-11-9-29-17-37-39(23-47(29,5)33(31)19-41(57)49(35,7)53(27,43)61)55-38-18-30-10-12-32-34(48(30,6)24-40(38)56-37)20-42(58)50(8)36(32)22-44-54(50,62)28(2)52(66-44)16-14-46(4,60)26-64-52/h21-22,27-34,41-44,57-62H,9-20,23-26H2,1-8H3/t27-,28-,29+,30+,31-,32-,33+,34+,41-,42-,43+,44+,45-,46-,47+,48+,49-,50-,51-,52+,53-,54-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | IANYVIYHCFUSSX-JSUDEKIGSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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