Showing NP-Card for bistabercarpamine A (NP0042876)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-21 00:25:55 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:18:14 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0042876 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | bistabercarpamine A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | bistabercarpamine A is found in Tabernaemontana corymbosa. It was first documented in 2014 (Ma, K., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0042876 (bistabercarpamine A)Mrv1652306212102253D 108116 0 0 0 0 999 V2000 -4.6133 0.3376 -2.3857 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0138 -0.9612 -1.9540 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4126 -1.2329 -0.7820 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9251 -2.6438 -0.4097 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2820 -3.0612 0.9712 N 0 0 1 0 0 0 0 0 0 0 0 0 -2.6654 -4.3389 1.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1191 -2.0199 2.0443 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5977 -1.7195 2.4061 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2882 -0.3613 3.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2206 0.9099 2.4197 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0049 1.8152 3.4383 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8258 1.1872 4.6423 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5454 1.7287 5.9025 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4380 0.8450 6.9789 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6101 -0.5239 6.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8928 -1.0447 5.5296 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9987 -0.1744 4.4227 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3165 1.4105 0.9658 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7014 2.7982 0.7285 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4524 3.9779 0.9869 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6433 3.8154 1.6527 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6922 4.6957 1.2579 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9596 5.2496 0.7034 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 5.4078 0.1394 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1090 4.2818 -0.1011 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4439 4.1492 -0.5828 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7089 2.7964 -0.6308 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7009 2.1374 0.0356 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6253 2.9997 0.2319 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9076 0.8097 0.6276 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3408 0.2051 0.4799 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3551 0.5557 1.6063 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4935 1.5770 1.2489 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7595 0.8976 0.6947 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9709 1.8162 0.6084 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8501 2.7002 0.4090 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5881 3.9554 0.1581 N 0 0 1 0 0 0 0 0 0 0 0 0 4.6887 5.1483 0.1438 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4813 5.2088 -0.8421 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0658 2.1548 -0.8467 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6773 2.5074 -2.2113 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0669 2.9507 -3.1784 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9975 2.1512 -2.2550 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6430 2.4526 -3.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8734 0.6276 -0.8723 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7034 1.1943 0.2418 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1273 -0.2754 0.3576 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9285 -0.7495 1.6083 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4227 -1.0904 1.2815 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.1152 0.0023 0.6629 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1625 0.2377 2.7634 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5254 1.4000 2.6073 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1458 -0.3799 3.9796 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4659 0.4693 5.0839 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6122 0.1584 -2.7969 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7281 1.0517 -1.5679 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9994 0.7923 -3.1686 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1368 -1.7696 -2.6734 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8348 -2.6684 -0.5397 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3469 -3.3737 -1.1118 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5716 -4.2876 1.3159 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9661 -5.1114 0.5955 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9999 -4.6805 2.2975 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5859 -2.4346 2.9476 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2676 -2.5101 3.0926 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9405 -1.8456 1.5358 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9666 2.8181 3.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4191 2.7973 6.0435 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2205 1.2342 7.9708 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5273 -1.1963 7.6482 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0322 -2.1144 5.4087 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6554 0.7375 0.4139 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5906 5.6634 1.7583 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7334 4.8190 0.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6390 4.2520 1.5806 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5305 6.1427 0.9354 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6712 6.4046 -0.0834 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6102 0.8586 1.6786 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2299 0.1444 0.0833 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2179 -0.8860 0.4989 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7996 0.9458 2.4694 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8190 -0.3737 1.9611 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7995 2.0193 2.2095 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0263 0.0695 1.3639 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5979 0.4487 -0.2856 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1488 2.3291 1.5586 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8566 2.5647 -0.1792 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8654 1.2307 0.3706 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1115 3.0258 1.1623 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2682 4.0949 0.9060 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3159 5.3081 1.1644 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3296 6.0095 -0.0811 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0199 6.1991 -0.7468 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8412 5.1448 -1.8739 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5781 3.5231 -3.7098 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2076 1.8619 -4.3028 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6987 2.1839 -3.3952 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7906 0.0859 -1.1157 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1653 0.3403 -1.6639 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4914 1.8582 0.5910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5514 1.4525 -0.8143 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1103 -0.6409 0.4697 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9778 -1.3526 2.1913 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5385 -1.9462 0.6112 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9468 0.8090 1.1884 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2224 -0.0672 6.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5375 0.6897 5.0818 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8839 1.3955 5.0595 H 0 0 0 0 0 0 0 0 0 0 0 0 40 36 1 0 0 0 0 41 43 1 0 0 0 0 23 20 1 0 0 0 0 43 44 1 0 0 0 0 38 37 1 0 0 0 0 18 19 1 0 0 0 0 36 37 1 0 0 0 0 12 11 1 0 0 0 0 11 10 1 0 0 0 0 9 17 1 0 0 0 0 20 21 1 0 0 0 0 12 17 2 0 0 0 0 20 19 2 0 0 0 0 17 16 1 0 0 0 0 21 22 1 0 0 0 0 16 15 2 0 0 0 0 19 29 1 0 0 0 0 15 14 1 0 0 0 0 28 30 1 0 0 0 0 14 13 2 0 0 0 0 13 12 1 0 0 0 0 29 25 2 0 0 0 0 30 31 1 0 0 0 0 9 8 1 0 0 0 0 10 18 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 29 28 1 0 0 0 0 31 45 1 0 0 0 0 45 40 1 0 0 0 0 27 26 2 0 0 0 0 36 33 1 0 0 0 0 5 4 1 0 0 0 0 18 46 1 0 0 0 0 46 47 1 0 0 0 0 47 3 1 0 0 0 0 3 4 1 0 0 0 0 10 9 2 0 0 0 0 25 24 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 7 48 1 0 0 0 0 48 47 1 0 0 0 0 26 39 1 0 0 0 0 7 64 1 1 0 0 0 33 34 1 0 0 0 0 48 49 1 0 0 0 0 28 27 1 0 0 0 0 3 2 2 0 0 0 0 34 35 1 0 0 0 0 2 1 1 0 0 0 0 27 40 1 0 0 0 0 2 58 1 0 0 0 0 36 89 1 1 0 0 0 47102 1 1 0 0 0 24 23 2 0 0 0 0 5 6 1 0 0 0 0 31 80 1 6 0 0 0 48 51 1 1 0 0 0 39 38 1 0 0 0 0 51 53 1 0 0 0 0 40 41 1 6 0 0 0 53 54 1 0 0 0 0 26 25 1 0 0 0 0 51 52 2 0 0 0 0 41 42 2 0 0 0 0 49 50 1 0 0 0 0 24 77 1 0 0 0 0 23 76 1 0 0 0 0 39 93 1 0 0 0 0 39 94 1 0 0 0 0 38 91 1 0 0 0 0 38 92 1 0 0 0 0 37 90 1 0 0 0 0 22 73 1 0 0 0 0 22 74 1 0 0 0 0 22 75 1 0 0 0 0 30 78 1 0 0 0 0 30 79 1 0 0 0 0 45 98 1 0 0 0 0 45 99 1 0 0 0 0 33 83 1 1 0 0 0 32 81 1 0 0 0 0 32 82 1 0 0 0 0 34 84 1 0 0 0 0 34 85 1 0 0 0 0 35 86 1 0 0 0 0 35 87 1 0 0 0 0 35 88 1 0 0 0 0 44 95 1 0 0 0 0 44 96 1 0 0 0 0 44 97 1 0 0 0 0 18 72 1 6 0 0 0 11 67 1 0 0 0 0 16 71 1 0 0 0 0 15 70 1 0 0 0 0 14 69 1 0 0 0 0 13 68 1 0 0 0 0 8 65 1 0 0 0 0 8 66 1 0 0 0 0 46100 1 0 0 0 0 46101 1 0 0 0 0 4 59 1 0 0 0 0 4 60 1 0 0 0 0 49103 1 0 0 0 0 49104 1 0 0 0 0 1 55 1 0 0 0 0 1 56 1 0 0 0 0 1 57 1 0 0 0 0 6 61 1 0 0 0 0 6 62 1 0 0 0 0 6 63 1 0 0 0 0 54106 1 0 0 0 0 54107 1 0 0 0 0 54108 1 0 0 0 0 50105 1 0 0 0 0 M END 3D MOL for NP0042876 (bistabercarpamine A)RDKit 3D 108116 0 0 0 0 0 0 0 0999 V2000 -4.6133 0.3376 -2.3857 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0138 -0.9612 -1.9540 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4126 -1.2329 -0.7820 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9251 -2.6438 -0.4097 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2820 -3.0612 0.9712 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6654 -4.3389 1.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1191 -2.0199 2.0443 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5977 -1.7195 2.4061 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2882 -0.3613 3.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2206 0.9099 2.4197 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0049 1.8152 3.4383 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8258 1.1872 4.6423 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5454 1.7287 5.9025 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4380 0.8450 6.9789 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6101 -0.5239 6.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8928 -1.0447 5.5296 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9987 -0.1744 4.4227 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3165 1.4105 0.9658 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7014 2.7982 0.7285 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4524 3.9779 0.9869 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6433 3.8154 1.6527 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6922 4.6957 1.2579 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9596 5.2496 0.7034 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 5.4078 0.1394 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1090 4.2818 -0.1011 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4439 4.1492 -0.5828 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7089 2.7964 -0.6308 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7009 2.1374 0.0356 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6253 2.9997 0.2319 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9076 0.8097 0.6276 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3408 0.2051 0.4799 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3551 0.5557 1.6063 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4935 1.5770 1.2489 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7595 0.8976 0.6947 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9709 1.8162 0.6084 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8501 2.7002 0.4090 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5881 3.9554 0.1581 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6887 5.1483 0.1438 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4813 5.2088 -0.8421 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0658 2.1548 -0.8467 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6773 2.5074 -2.2113 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0669 2.9507 -3.1784 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9975 2.1512 -2.2550 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6430 2.4526 -3.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8734 0.6276 -0.8723 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7034 1.1943 0.2418 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1273 -0.2754 0.3576 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9285 -0.7495 1.6083 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4227 -1.0904 1.2815 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1152 0.0023 0.6629 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1625 0.2377 2.7634 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5254 1.4000 2.6073 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1458 -0.3799 3.9796 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4659 0.4693 5.0839 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6122 0.1584 -2.7969 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7281 1.0517 -1.5679 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9994 0.7923 -3.1686 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1368 -1.7696 -2.6734 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8348 -2.6684 -0.5397 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3469 -3.3737 -1.1118 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5716 -4.2876 1.3159 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9661 -5.1114 0.5955 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9999 -4.6805 2.2975 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5859 -2.4346 2.9476 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2676 -2.5101 3.0926 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9405 -1.8456 1.5358 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9666 2.8181 3.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4191 2.7973 6.0435 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2205 1.2342 7.9708 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5273 -1.1963 7.6482 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0322 -2.1144 5.4087 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6554 0.7375 0.4139 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5906 5.6634 1.7583 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7334 4.8190 0.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6390 4.2520 1.5806 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5305 6.1427 0.9354 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6712 6.4046 -0.0834 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6102 0.8586 1.6786 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2299 0.1444 0.0833 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2179 -0.8860 0.4989 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7996 0.9458 2.4694 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8190 -0.3737 1.9611 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7995 2.0193 2.2095 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0263 0.0695 1.3639 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5979 0.4487 -0.2856 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1488 2.3291 1.5586 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8566 2.5647 -0.1792 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8654 1.2307 0.3706 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1115 3.0258 1.1623 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2682 4.0949 0.9060 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3159 5.3081 1.1644 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3296 6.0095 -0.0811 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0199 6.1991 -0.7468 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8412 5.1448 -1.8739 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5781 3.5231 -3.7098 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2076 1.8619 -4.3028 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6987 2.1839 -3.3952 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7906 0.0859 -1.1157 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1653 0.3403 -1.6639 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4914 1.8582 0.5910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5514 1.4525 -0.8143 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1103 -0.6409 0.4697 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9778 -1.3526 2.1913 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5385 -1.9462 0.6112 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9468 0.8090 1.1884 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2224 -0.0672 6.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5375 0.6897 5.0818 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8839 1.3955 5.0595 H 0 0 0 0 0 0 0 0 0 0 0 0 40 36 1 0 41 43 1 0 23 20 1 0 43 44 1 0 38 37 1 0 18 19 1 0 36 37 1 0 12 11 1 0 11 10 1 0 9 17 1 0 20 21 1 0 12 17 2 0 20 19 2 0 17 16 1 0 21 22 1 0 16 15 2 0 19 29 1 0 15 14 1 0 28 30 1 0 14 13 2 0 13 12 1 0 29 25 2 0 30 31 1 0 9 8 1 0 10 18 1 0 5 7 1 0 7 8 1 0 29 28 1 0 31 45 1 0 45 40 1 0 27 26 2 0 36 33 1 0 5 4 1 0 18 46 1 0 46 47 1 0 47 3 1 0 3 4 1 0 10 9 2 0 25 24 1 0 31 32 1 0 32 33 1 0 7 48 1 0 48 47 1 0 26 39 1 0 7 64 1 1 33 34 1 0 48 49 1 0 28 27 1 0 3 2 2 0 34 35 1 0 2 1 1 0 27 40 1 0 2 58 1 0 36 89 1 1 47102 1 1 24 23 2 0 5 6 1 0 31 80 1 6 48 51 1 1 39 38 1 0 51 53 1 0 40 41 1 6 53 54 1 0 26 25 1 0 51 52 2 0 41 42 2 0 49 50 1 0 24 77 1 0 23 76 1 0 39 93 1 0 39 94 1 0 38 91 1 0 38 92 1 0 37 90 1 0 22 73 1 0 22 74 1 0 22 75 1 0 30 78 1 0 30 79 1 0 45 98 1 0 45 99 1 0 33 83 1 1 32 81 1 0 32 82 1 0 34 84 1 0 34 85 1 0 35 86 1 0 35 87 1 0 35 88 1 0 44 95 1 0 44 96 1 0 44 97 1 0 18 72 1 6 11 67 1 0 16 71 1 0 15 70 1 0 14 69 1 0 13 68 1 0 8 65 1 0 8 66 1 0 46100 1 0 46101 1 0 4 59 1 0 4 60 1 0 49103 1 0 49104 1 0 1 55 1 0 1 56 1 0 1 57 1 0 6 61 1 0 6 62 1 0 6 63 1 0 54106 1 0 54107 1 0 54108 1 0 50105 1 0 M END 3D SDF for NP0042876 (bistabercarpamine A)Mrv1652306212102253D 108116 0 0 0 0 999 V2000 -4.6133 0.3376 -2.3857 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0138 -0.9612 -1.9540 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4126 -1.2329 -0.7820 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9251 -2.6438 -0.4097 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2820 -3.0612 0.9712 N 0 0 1 0 0 0 0 0 0 0 0 0 -2.6654 -4.3389 1.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1191 -2.0199 2.0443 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5977 -1.7195 2.4061 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2882 -0.3613 3.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2206 0.9099 2.4197 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0049 1.8152 3.4383 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8258 1.1872 4.6423 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5454 1.7287 5.9025 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4380 0.8450 6.9789 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6101 -0.5239 6.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8928 -1.0447 5.5296 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9987 -0.1744 4.4227 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3165 1.4105 0.9658 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7014 2.7982 0.7285 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4524 3.9779 0.9869 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6433 3.8154 1.6527 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6922 4.6957 1.2579 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9596 5.2496 0.7034 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 5.4078 0.1394 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1090 4.2818 -0.1011 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4439 4.1492 -0.5828 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7089 2.7964 -0.6308 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7009 2.1374 0.0356 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6253 2.9997 0.2319 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9076 0.8097 0.6276 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3408 0.2051 0.4799 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3551 0.5557 1.6063 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4935 1.5770 1.2489 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7595 0.8976 0.6947 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9709 1.8162 0.6084 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8501 2.7002 0.4090 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5881 3.9554 0.1581 N 0 0 1 0 0 0 0 0 0 0 0 0 4.6887 5.1483 0.1438 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4813 5.2088 -0.8421 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0658 2.1548 -0.8467 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6773 2.5074 -2.2113 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0669 2.9507 -3.1784 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9975 2.1512 -2.2550 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6430 2.4526 -3.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8734 0.6276 -0.8723 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7034 1.1943 0.2418 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1273 -0.2754 0.3576 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9285 -0.7495 1.6083 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4227 -1.0904 1.2815 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.1152 0.0023 0.6629 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1625 0.2377 2.7634 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5254 1.4000 2.6073 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1458 -0.3799 3.9796 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4659 0.4693 5.0839 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6122 0.1584 -2.7969 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7281 1.0517 -1.5679 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9994 0.7923 -3.1686 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1368 -1.7696 -2.6734 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8348 -2.6684 -0.5397 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3469 -3.3737 -1.1118 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5716 -4.2876 1.3159 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9661 -5.1114 0.5955 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9999 -4.6805 2.2975 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5859 -2.4346 2.9476 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2676 -2.5101 3.0926 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9405 -1.8456 1.5358 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9666 2.8181 3.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4191 2.7973 6.0435 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2205 1.2342 7.9708 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5273 -1.1963 7.6482 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0322 -2.1144 5.4087 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6554 0.7375 0.4139 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5906 5.6634 1.7583 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7334 4.8190 0.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6390 4.2520 1.5806 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5305 6.1427 0.9354 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6712 6.4046 -0.0834 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6102 0.8586 1.6786 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2299 0.1444 0.0833 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2179 -0.8860 0.4989 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7996 0.9458 2.4694 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8190 -0.3737 1.9611 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7995 2.0193 2.2095 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0263 0.0695 1.3639 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5979 0.4487 -0.2856 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1488 2.3291 1.5586 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8566 2.5647 -0.1792 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8654 1.2307 0.3706 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1115 3.0258 1.1623 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2682 4.0949 0.9060 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3159 5.3081 1.1644 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3296 6.0095 -0.0811 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0199 6.1991 -0.7468 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8412 5.1448 -1.8739 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5781 3.5231 -3.7098 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2076 1.8619 -4.3028 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6987 2.1839 -3.3952 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7906 0.0859 -1.1157 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1653 0.3403 -1.6639 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4914 1.8582 0.5910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5514 1.4525 -0.8143 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1103 -0.6409 0.4697 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9778 -1.3526 2.1913 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5385 -1.9462 0.6112 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9468 0.8090 1.1884 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2224 -0.0672 6.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5375 0.6897 5.0818 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8839 1.3955 5.0595 H 0 0 0 0 0 0 0 0 0 0 0 0 40 36 1 0 0 0 0 41 43 1 0 0 0 0 23 20 1 0 0 0 0 43 44 1 0 0 0 0 38 37 1 0 0 0 0 18 19 1 0 0 0 0 36 37 1 0 0 0 0 12 11 1 0 0 0 0 11 10 1 0 0 0 0 9 17 1 0 0 0 0 20 21 1 0 0 0 0 12 17 2 0 0 0 0 20 19 2 0 0 0 0 17 16 1 0 0 0 0 21 22 1 0 0 0 0 16 15 2 0 0 0 0 19 29 1 0 0 0 0 15 14 1 0 0 0 0 28 30 1 0 0 0 0 14 13 2 0 0 0 0 13 12 1 0 0 0 0 29 25 2 0 0 0 0 30 31 1 0 0 0 0 9 8 1 0 0 0 0 10 18 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 29 28 1 0 0 0 0 31 45 1 0 0 0 0 45 40 1 0 0 0 0 27 26 2 0 0 0 0 36 33 1 0 0 0 0 5 4 1 0 0 0 0 18 46 1 0 0 0 0 46 47 1 0 0 0 0 47 3 1 0 0 0 0 3 4 1 0 0 0 0 10 9 2 0 0 0 0 25 24 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 7 48 1 0 0 0 0 48 47 1 0 0 0 0 26 39 1 0 0 0 0 7 64 1 1 0 0 0 33 34 1 0 0 0 0 48 49 1 0 0 0 0 28 27 1 0 0 0 0 3 2 2 0 0 0 0 34 35 1 0 0 0 0 2 1 1 0 0 0 0 27 40 1 0 0 0 0 2 58 1 0 0 0 0 36 89 1 1 0 0 0 47102 1 1 0 0 0 24 23 2 0 0 0 0 5 6 1 0 0 0 0 31 80 1 6 0 0 0 48 51 1 1 0 0 0 39 38 1 0 0 0 0 51 53 1 0 0 0 0 40 41 1 6 0 0 0 53 54 1 0 0 0 0 26 25 1 0 0 0 0 51 52 2 0 0 0 0 41 42 2 0 0 0 0 49 50 1 0 0 0 0 24 77 1 0 0 0 0 23 76 1 0 0 0 0 39 93 1 0 0 0 0 39 94 1 0 0 0 0 38 91 1 0 0 0 0 38 92 1 0 0 0 0 37 90 1 0 0 0 0 22 73 1 0 0 0 0 22 74 1 0 0 0 0 22 75 1 0 0 0 0 30 78 1 0 0 0 0 30 79 1 0 0 0 0 45 98 1 0 0 0 0 45 99 1 0 0 0 0 33 83 1 1 0 0 0 32 81 1 0 0 0 0 32 82 1 0 0 0 0 34 84 1 0 0 0 0 34 85 1 0 0 0 0 35 86 1 0 0 0 0 35 87 1 0 0 0 0 35 88 1 0 0 0 0 44 95 1 0 0 0 0 44 96 1 0 0 0 0 44 97 1 0 0 0 0 18 72 1 6 0 0 0 11 67 1 0 0 0 0 16 71 1 0 0 0 0 15 70 1 0 0 0 0 14 69 1 0 0 0 0 13 68 1 0 0 0 0 8 65 1 0 0 0 0 8 66 1 0 0 0 0 46100 1 0 0 0 0 46101 1 0 0 0 0 4 59 1 0 0 0 0 4 60 1 0 0 0 0 49103 1 0 0 0 0 49104 1 0 0 0 0 1 55 1 0 0 0 0 1 56 1 0 0 0 0 1 57 1 0 0 0 0 6 61 1 0 0 0 0 6 62 1 0 0 0 0 6 63 1 0 0 0 0 54106 1 0 0 0 0 54107 1 0 0 0 0 54108 1 0 0 0 0 50105 1 0 0 0 0 M END > <DATABASE_ID> NP0042876 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC([H])([H])[C@@]1(C(=O)OC([H])([H])[H])[C@@]2([H])N(C([H])([H])[H])C([H])([H])\C(=C(/[H])C([H])([H])[H])[C@@]1([H])C([H])([H])[C@]([H])(C1=C(C3=C(N1[H])C([H])=C([H])C([H])=C3[H])C2([H])[H])C1=C(OC([H])([H])[H])C([H])=C([H])C2=C1N1C3=C2C([H])([H])C([H])([H])N([H])[C@]2([H])[C@]([H])(C([H])([H])C([H])([H])[H])C([H])([H])[C@@]([H])(C1([H])[H])C([H])([H])[C@@]32C(=O)OC([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C44H54N4O6/c1-7-25-17-24-20-43(41(50)53-5)39(25)45-16-15-29-28-13-14-34(52-4)36(38(28)48(21-24)40(29)43)31-18-32-26(8-2)22-47(3)35(44(32,23-49)42(51)54-6)19-30-27-11-9-10-12-33(27)46-37(30)31/h8-14,24-25,31-32,35,39,45-46,49H,7,15-23H2,1-6H3/b26-8-/t24-,25-,31+,32-,35+,39-,43+,44+/m1/s1 > <INCHI_KEY> NJBRYDGWJVVULU-IHSPPHQZSA-N > <FORMULA> C44H54N4O6 > <MOLECULAR_WEIGHT> 734.938 > <EXACT_MASS> 734.404335475 > <JCHEM_ACCEPTOR_COUNT> 6 > <JCHEM_ATOM_COUNT> 108 > <JCHEM_AVERAGE_POLARIZABILITY> 82.21386278566874 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> methyl (12R,13R,15R,17S)-13-ethyl-3-[(1S,12S,15E,18S)-15-ethylidene-18-(hydroxymethyl)-18-(methoxycarbonyl)-17-methyl-10,17-diazatetracyclo[12.3.1.0^{3,11}.0^{4,9}]octadeca-3(11),4(9),5,7-tetraen-12-yl]-4-methoxy-1,11-diazapentacyclo[13.3.1.0^{2,7}.0^{8,18}.0^{12,17}]nonadeca-2(7),3,5,8(18)-tetraene-17-carboxylate > <ALOGPS_LOGP> 4.66 > <JCHEM_LOGP> 5.322068683666668 > <ALOGPS_LOGS> -5.31 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 9 > <JCHEM_PHYSIOLOGICAL_CHARGE> 2 > <JCHEM_PKA> 15.611022109624287 > <JCHEM_PKA_STRONGEST_ACIDIC> 14.73372567760779 > <JCHEM_PKA_STRONGEST_BASIC> 9.628725147486728 > <JCHEM_POLAR_SURFACE_AREA> 118.05 > <JCHEM_REFRACTIVITY> 209.56210000000004 > <JCHEM_ROTATABLE_BOND_COUNT> 8 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 3.56e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> methyl (12R,13R,15R,17S)-13-ethyl-3-[(1S,12S,15E,18S)-15-ethylidene-18-(hydroxymethyl)-18-(methoxycarbonyl)-17-methyl-10,17-diazatetracyclo[12.3.1.0^{3,11}.0^{4,9}]octadeca-3(11),4(9),5,7-tetraen-12-yl]-4-methoxy-1,11-diazapentacyclo[13.3.1.0^{2,7}.0^{8,18}.0^{12,17}]nonadeca-2(7),3,5,8(18)-tetraene-17-carboxylate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0042876 (bistabercarpamine A)RDKit 3D 108116 0 0 0 0 0 0 0 0999 V2000 -4.6133 0.3376 -2.3857 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0138 -0.9612 -1.9540 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4126 -1.2329 -0.7820 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9251 -2.6438 -0.4097 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2820 -3.0612 0.9712 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6654 -4.3389 1.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1191 -2.0199 2.0443 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5977 -1.7195 2.4061 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2882 -0.3613 3.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2206 0.9099 2.4197 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0049 1.8152 3.4383 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8258 1.1872 4.6423 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5454 1.7287 5.9025 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4380 0.8450 6.9789 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6101 -0.5239 6.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8928 -1.0447 5.5296 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9987 -0.1744 4.4227 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3165 1.4105 0.9658 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7014 2.7982 0.7285 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4524 3.9779 0.9869 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6433 3.8154 1.6527 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6922 4.6957 1.2579 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9596 5.2496 0.7034 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 5.4078 0.1394 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1090 4.2818 -0.1011 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4439 4.1492 -0.5828 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7089 2.7964 -0.6308 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7009 2.1374 0.0356 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6253 2.9997 0.2319 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9076 0.8097 0.6276 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3408 0.2051 0.4799 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3551 0.5557 1.6063 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4935 1.5770 1.2489 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7595 0.8976 0.6947 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9709 1.8162 0.6084 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8501 2.7002 0.4090 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5881 3.9554 0.1581 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6887 5.1483 0.1438 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4813 5.2088 -0.8421 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0658 2.1548 -0.8467 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6773 2.5074 -2.2113 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0669 2.9507 -3.1784 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9975 2.1512 -2.2550 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6430 2.4526 -3.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8734 0.6276 -0.8723 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7034 1.1943 0.2418 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1273 -0.2754 0.3576 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9285 -0.7495 1.6083 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4227 -1.0904 1.2815 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1152 0.0023 0.6629 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1625 0.2377 2.7634 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5254 1.4000 2.6073 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1458 -0.3799 3.9796 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4659 0.4693 5.0839 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6122 0.1584 -2.7969 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7281 1.0517 -1.5679 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9994 0.7923 -3.1686 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1368 -1.7696 -2.6734 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8348 -2.6684 -0.5397 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3469 -3.3737 -1.1118 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5716 -4.2876 1.3159 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9661 -5.1114 0.5955 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9999 -4.6805 2.2975 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5859 -2.4346 2.9476 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2676 -2.5101 3.0926 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9405 -1.8456 1.5358 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9666 2.8181 3.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4191 2.7973 6.0435 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2205 1.2342 7.9708 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5273 -1.1963 7.6482 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0322 -2.1144 5.4087 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6554 0.7375 0.4139 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5906 5.6634 1.7583 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7334 4.8190 0.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6390 4.2520 1.5806 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5305 6.1427 0.9354 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6712 6.4046 -0.0834 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6102 0.8586 1.6786 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2299 0.1444 0.0833 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2179 -0.8860 0.4989 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7996 0.9458 2.4694 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8190 -0.3737 1.9611 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7995 2.0193 2.2095 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0263 0.0695 1.3639 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5979 0.4487 -0.2856 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1488 2.3291 1.5586 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8566 2.5647 -0.1792 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8654 1.2307 0.3706 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1115 3.0258 1.1623 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2682 4.0949 0.9060 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3159 5.3081 1.1644 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3296 6.0095 -0.0811 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0199 6.1991 -0.7468 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8412 5.1448 -1.8739 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5781 3.5231 -3.7098 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2076 1.8619 -4.3028 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6987 2.1839 -3.3952 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7906 0.0859 -1.1157 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1653 0.3403 -1.6639 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4914 1.8582 0.5910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5514 1.4525 -0.8143 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1103 -0.6409 0.4697 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9778 -1.3526 2.1913 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5385 -1.9462 0.6112 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9468 0.8090 1.1884 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2224 -0.0672 6.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5375 0.6897 5.0818 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8839 1.3955 5.0595 H 0 0 0 0 0 0 0 0 0 0 0 0 40 36 1 0 41 43 1 0 23 20 1 0 43 44 1 0 38 37 1 0 18 19 1 0 36 37 1 0 12 11 1 0 11 10 1 0 9 17 1 0 20 21 1 0 12 17 2 0 20 19 2 0 17 16 1 0 21 22 1 0 16 15 2 0 19 29 1 0 15 14 1 0 28 30 1 0 14 13 2 0 13 12 1 0 29 25 2 0 30 31 1 0 9 8 1 0 10 18 1 0 5 7 1 0 7 8 1 0 29 28 1 0 31 45 1 0 45 40 1 0 27 26 2 0 36 33 1 0 5 4 1 0 18 46 1 0 46 47 1 0 47 3 1 0 3 4 1 0 10 9 2 0 25 24 1 0 31 32 1 0 32 33 1 0 7 48 1 0 48 47 1 0 26 39 1 0 7 64 1 1 33 34 1 0 48 49 1 0 28 27 1 0 3 2 2 0 34 35 1 0 2 1 1 0 27 40 1 0 2 58 1 0 36 89 1 1 47102 1 1 24 23 2 0 5 6 1 0 31 80 1 6 48 51 1 1 39 38 1 0 51 53 1 0 40 41 1 6 53 54 1 0 26 25 1 0 51 52 2 0 41 42 2 0 49 50 1 0 24 77 1 0 23 76 1 0 39 93 1 0 39 94 1 0 38 91 1 0 38 92 1 0 37 90 1 0 22 73 1 0 22 74 1 0 22 75 1 0 30 78 1 0 30 79 1 0 45 98 1 0 45 99 1 0 33 83 1 1 32 81 1 0 32 82 1 0 34 84 1 0 34 85 1 0 35 86 1 0 35 87 1 0 35 88 1 0 44 95 1 0 44 96 1 0 44 97 1 0 18 72 1 6 11 67 1 0 16 71 1 0 15 70 1 0 14 69 1 0 13 68 1 0 8 65 1 0 8 66 1 0 46100 1 0 46101 1 0 4 59 1 0 4 60 1 0 49103 1 0 49104 1 0 1 55 1 0 1 56 1 0 1 57 1 0 6 61 1 0 6 62 1 0 6 63 1 0 54106 1 0 54107 1 0 54108 1 0 50105 1 0 M END PDB for NP0042876 (bistabercarpamine A)HEADER PROTEIN 21-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 21-JUN-21 0 HETATM 1 C UNK 0 -4.613 0.338 -2.386 0.00 0.00 C+0 HETATM 2 C UNK 0 -4.014 -0.961 -1.954 0.00 0.00 C+0 HETATM 3 C UNK 0 -3.413 -1.233 -0.782 0.00 0.00 C+0 HETATM 4 C UNK 0 -2.925 -2.644 -0.410 0.00 0.00 C+0 HETATM 5 N UNK 0 -3.282 -3.061 0.971 0.00 0.00 N+0 HETATM 6 C UNK 0 -2.665 -4.339 1.312 0.00 0.00 C+0 HETATM 7 C UNK 0 -3.119 -2.020 2.044 0.00 0.00 C+0 HETATM 8 C UNK 0 -1.598 -1.720 2.406 0.00 0.00 C+0 HETATM 9 C UNK 0 -1.288 -0.361 3.023 0.00 0.00 C+0 HETATM 10 C UNK 0 -1.221 0.910 2.420 0.00 0.00 C+0 HETATM 11 N UNK 0 -1.005 1.815 3.438 0.00 0.00 N+0 HETATM 12 C UNK 0 -0.826 1.187 4.642 0.00 0.00 C+0 HETATM 13 C UNK 0 -0.545 1.729 5.902 0.00 0.00 C+0 HETATM 14 C UNK 0 -0.438 0.845 6.979 0.00 0.00 C+0 HETATM 15 C UNK 0 -0.610 -0.524 6.798 0.00 0.00 C+0 HETATM 16 C UNK 0 -0.893 -1.045 5.530 0.00 0.00 C+0 HETATM 17 C UNK 0 -0.999 -0.174 4.423 0.00 0.00 C+0 HETATM 18 C UNK 0 -1.317 1.411 0.966 0.00 0.00 C+0 HETATM 19 C UNK 0 -0.701 2.798 0.729 0.00 0.00 C+0 HETATM 20 C UNK 0 -1.452 3.978 0.987 0.00 0.00 C+0 HETATM 21 O UNK 0 -2.643 3.815 1.653 0.00 0.00 O+0 HETATM 22 C UNK 0 -3.692 4.696 1.258 0.00 0.00 C+0 HETATM 23 C UNK 0 -0.960 5.250 0.703 0.00 0.00 C+0 HETATM 24 C UNK 0 0.302 5.408 0.139 0.00 0.00 C+0 HETATM 25 C UNK 0 1.109 4.282 -0.101 0.00 0.00 C+0 HETATM 26 C UNK 0 2.444 4.149 -0.583 0.00 0.00 C+0 HETATM 27 C UNK 0 2.709 2.796 -0.631 0.00 0.00 C+0 HETATM 28 N UNK 0 1.701 2.137 0.036 0.00 0.00 N+0 HETATM 29 C UNK 0 0.625 3.000 0.232 0.00 0.00 C+0 HETATM 30 C UNK 0 1.908 0.810 0.628 0.00 0.00 C+0 HETATM 31 C UNK 0 3.341 0.205 0.480 0.00 0.00 C+0 HETATM 32 C UNK 0 4.355 0.556 1.606 0.00 0.00 C+0 HETATM 33 C UNK 0 5.494 1.577 1.249 0.00 0.00 C+0 HETATM 34 C UNK 0 6.760 0.898 0.695 0.00 0.00 C+0 HETATM 35 C UNK 0 7.971 1.816 0.608 0.00 0.00 C+0 HETATM 36 C UNK 0 4.850 2.700 0.409 0.00 0.00 C+0 HETATM 37 N UNK 0 5.588 3.955 0.158 0.00 0.00 N+0 HETATM 38 C UNK 0 4.689 5.148 0.144 0.00 0.00 C+0 HETATM 39 C UNK 0 3.481 5.209 -0.842 0.00 0.00 C+0 HETATM 40 C UNK 0 4.066 2.155 -0.847 0.00 0.00 C+0 HETATM 41 C UNK 0 4.677 2.507 -2.211 0.00 0.00 C+0 HETATM 42 O UNK 0 4.067 2.951 -3.178 0.00 0.00 O+0 HETATM 43 O UNK 0 5.997 2.151 -2.255 0.00 0.00 O+0 HETATM 44 C UNK 0 6.643 2.453 -3.491 0.00 0.00 C+0 HETATM 45 C UNK 0 3.873 0.628 -0.872 0.00 0.00 C+0 HETATM 46 C UNK 0 -2.703 1.194 0.242 0.00 0.00 C+0 HETATM 47 C UNK 0 -3.127 -0.275 0.358 0.00 0.00 C+0 HETATM 48 C UNK 0 -3.929 -0.750 1.608 0.00 0.00 C+0 HETATM 49 C UNK 0 -5.423 -1.090 1.282 0.00 0.00 C+0 HETATM 50 O UNK 0 -6.115 0.002 0.663 0.00 0.00 O+0 HETATM 51 C UNK 0 -4.162 0.238 2.763 0.00 0.00 C+0 HETATM 52 O UNK 0 -4.525 1.400 2.607 0.00 0.00 O+0 HETATM 53 O UNK 0 -4.146 -0.380 3.980 0.00 0.00 O+0 HETATM 54 C UNK 0 -4.466 0.469 5.084 0.00 0.00 C+0 HETATM 55 H UNK 0 -5.612 0.158 -2.797 0.00 0.00 H+0 HETATM 56 H UNK 0 -4.728 1.052 -1.568 0.00 0.00 H+0 HETATM 57 H UNK 0 -3.999 0.792 -3.169 0.00 0.00 H+0 HETATM 58 H UNK 0 -4.137 -1.770 -2.673 0.00 0.00 H+0 HETATM 59 H UNK 0 -1.835 -2.668 -0.540 0.00 0.00 H+0 HETATM 60 H UNK 0 -3.347 -3.374 -1.112 0.00 0.00 H+0 HETATM 61 H UNK 0 -1.572 -4.288 1.316 0.00 0.00 H+0 HETATM 62 H UNK 0 -2.966 -5.111 0.596 0.00 0.00 H+0 HETATM 63 H UNK 0 -3.000 -4.681 2.297 0.00 0.00 H+0 HETATM 64 H UNK 0 -3.586 -2.435 2.948 0.00 0.00 H+0 HETATM 65 H UNK 0 -1.268 -2.510 3.093 0.00 0.00 H+0 HETATM 66 H UNK 0 -0.941 -1.846 1.536 0.00 0.00 H+0 HETATM 67 H UNK 0 -0.967 2.818 3.311 0.00 0.00 H+0 HETATM 68 H UNK 0 -0.419 2.797 6.043 0.00 0.00 H+0 HETATM 69 H UNK 0 -0.221 1.234 7.971 0.00 0.00 H+0 HETATM 70 H UNK 0 -0.527 -1.196 7.648 0.00 0.00 H+0 HETATM 71 H UNK 0 -1.032 -2.114 5.409 0.00 0.00 H+0 HETATM 72 H UNK 0 -0.655 0.738 0.414 0.00 0.00 H+0 HETATM 73 H UNK 0 -3.591 5.663 1.758 0.00 0.00 H+0 HETATM 74 H UNK 0 -3.733 4.819 0.170 0.00 0.00 H+0 HETATM 75 H UNK 0 -4.639 4.252 1.581 0.00 0.00 H+0 HETATM 76 H UNK 0 -1.531 6.143 0.935 0.00 0.00 H+0 HETATM 77 H UNK 0 0.671 6.405 -0.083 0.00 0.00 H+0 HETATM 78 H UNK 0 1.610 0.859 1.679 0.00 0.00 H+0 HETATM 79 H UNK 0 1.230 0.144 0.083 0.00 0.00 H+0 HETATM 80 H UNK 0 3.218 -0.886 0.499 0.00 0.00 H+0 HETATM 81 H UNK 0 3.800 0.946 2.469 0.00 0.00 H+0 HETATM 82 H UNK 0 4.819 -0.374 1.961 0.00 0.00 H+0 HETATM 83 H UNK 0 5.800 2.019 2.209 0.00 0.00 H+0 HETATM 84 H UNK 0 7.026 0.070 1.364 0.00 0.00 H+0 HETATM 85 H UNK 0 6.598 0.449 -0.286 0.00 0.00 H+0 HETATM 86 H UNK 0 8.149 2.329 1.559 0.00 0.00 H+0 HETATM 87 H UNK 0 7.857 2.565 -0.179 0.00 0.00 H+0 HETATM 88 H UNK 0 8.865 1.231 0.371 0.00 0.00 H+0 HETATM 89 H UNK 0 4.112 3.026 1.162 0.00 0.00 H+0 HETATM 90 H UNK 0 6.268 4.095 0.906 0.00 0.00 H+0 HETATM 91 H UNK 0 4.316 5.308 1.164 0.00 0.00 H+0 HETATM 92 H UNK 0 5.330 6.010 -0.081 0.00 0.00 H+0 HETATM 93 H UNK 0 3.020 6.199 -0.747 0.00 0.00 H+0 HETATM 94 H UNK 0 3.841 5.145 -1.874 0.00 0.00 H+0 HETATM 95 H UNK 0 6.578 3.523 -3.710 0.00 0.00 H+0 HETATM 96 H UNK 0 6.208 1.862 -4.303 0.00 0.00 H+0 HETATM 97 H UNK 0 7.699 2.184 -3.395 0.00 0.00 H+0 HETATM 98 H UNK 0 4.791 0.086 -1.116 0.00 0.00 H+0 HETATM 99 H UNK 0 3.165 0.340 -1.664 0.00 0.00 H+0 HETATM 100 H UNK 0 -3.491 1.858 0.591 0.00 0.00 H+0 HETATM 101 H UNK 0 -2.551 1.452 -0.814 0.00 0.00 H+0 HETATM 102 H UNK 0 -2.110 -0.641 0.470 0.00 0.00 H+0 HETATM 103 H UNK 0 -5.978 -1.353 2.191 0.00 0.00 H+0 HETATM 104 H UNK 0 -5.539 -1.946 0.611 0.00 0.00 H+0 HETATM 105 H UNK 0 -5.947 0.809 1.188 0.00 0.00 H+0 HETATM 106 H UNK 0 -4.222 -0.067 6.005 0.00 0.00 H+0 HETATM 107 H UNK 0 -5.537 0.690 5.082 0.00 0.00 H+0 HETATM 108 H UNK 0 -3.884 1.395 5.059 0.00 0.00 H+0 CONECT 1 2 55 56 57 CONECT 2 3 1 58 CONECT 3 47 4 2 CONECT 4 5 3 59 60 CONECT 5 7 4 6 CONECT 6 5 61 62 63 CONECT 7 5 8 48 64 CONECT 8 9 7 65 66 CONECT 9 17 8 10 CONECT 10 11 18 9 CONECT 11 12 10 67 CONECT 12 11 17 13 CONECT 13 14 12 68 CONECT 14 15 13 69 CONECT 15 16 14 70 CONECT 16 17 15 71 CONECT 17 9 12 16 CONECT 18 19 10 46 72 CONECT 19 18 20 29 CONECT 20 23 21 19 CONECT 21 20 22 CONECT 22 21 73 74 75 CONECT 23 20 24 76 CONECT 24 25 23 77 CONECT 25 29 24 26 CONECT 26 27 39 25 CONECT 27 26 28 40 CONECT 28 30 29 27 CONECT 29 19 25 28 CONECT 30 28 31 78 79 CONECT 31 30 45 32 80 CONECT 32 31 33 81 82 CONECT 33 36 32 34 83 CONECT 34 33 35 84 85 CONECT 35 34 86 87 88 CONECT 36 40 37 33 89 CONECT 37 38 36 90 CONECT 38 37 39 91 92 CONECT 39 26 38 93 94 CONECT 40 36 45 27 41 CONECT 41 43 40 42 CONECT 42 41 CONECT 43 41 44 CONECT 44 43 95 96 97 CONECT 45 31 40 98 99 CONECT 46 18 47 100 101 CONECT 47 46 3 48 102 CONECT 48 7 47 49 51 CONECT 49 48 50 103 104 CONECT 50 49 105 CONECT 51 48 53 52 CONECT 52 51 CONECT 53 51 54 CONECT 54 53 106 107 108 CONECT 55 1 CONECT 56 1 CONECT 57 1 CONECT 58 2 CONECT 59 4 CONECT 60 4 CONECT 61 6 CONECT 62 6 CONECT 63 6 CONECT 64 7 CONECT 65 8 CONECT 66 8 CONECT 67 11 CONECT 68 13 CONECT 69 14 CONECT 70 15 CONECT 71 16 CONECT 72 18 CONECT 73 22 CONECT 74 22 CONECT 75 22 CONECT 76 23 CONECT 77 24 CONECT 78 30 CONECT 79 30 CONECT 80 31 CONECT 81 32 CONECT 82 32 CONECT 83 33 CONECT 84 34 CONECT 85 34 CONECT 86 35 CONECT 87 35 CONECT 88 35 CONECT 89 36 CONECT 90 37 CONECT 91 38 CONECT 92 38 CONECT 93 39 CONECT 94 39 CONECT 95 44 CONECT 96 44 CONECT 97 44 CONECT 98 45 CONECT 99 45 CONECT 100 46 CONECT 101 46 CONECT 102 47 CONECT 103 49 CONECT 104 49 CONECT 105 50 CONECT 106 54 CONECT 107 54 CONECT 108 54 MASTER 0 0 0 0 0 0 0 0 108 0 232 0 END SMILES for NP0042876 (bistabercarpamine A)[H]OC([H])([H])[C@@]1(C(=O)OC([H])([H])[H])[C@@]2([H])N(C([H])([H])[H])C([H])([H])\C(=C(/[H])C([H])([H])[H])[C@@]1([H])C([H])([H])[C@]([H])(C1=C(C3=C(N1[H])C([H])=C([H])C([H])=C3[H])C2([H])[H])C1=C(OC([H])([H])[H])C([H])=C([H])C2=C1N1C3=C2C([H])([H])C([H])([H])N([H])[C@]2([H])[C@]([H])(C([H])([H])C([H])([H])[H])C([H])([H])[C@@]([H])(C1([H])[H])C([H])([H])[C@@]32C(=O)OC([H])([H])[H] INCHI for NP0042876 (bistabercarpamine A)InChI=1S/C44H54N4O6/c1-7-25-17-24-20-43(41(50)53-5)39(25)45-16-15-29-28-13-14-34(52-4)36(38(28)48(21-24)40(29)43)31-18-32-26(8-2)22-47(3)35(44(32,23-49)42(51)54-6)19-30-27-11-9-10-12-33(27)46-37(30)31/h8-14,24-25,31-32,35,39,45-46,49H,7,15-23H2,1-6H3/b26-8-/t24-,25-,31+,32-,35+,39-,43+,44+/m1/s1 3D Structure for NP0042876 (bistabercarpamine A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C44H54N4O6 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 734.9380 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 734.40434 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | methyl (12R,13R,15R,17S)-13-ethyl-3-[(1S,12S,15E,18S)-15-ethylidene-18-(hydroxymethyl)-18-(methoxycarbonyl)-17-methyl-10,17-diazatetracyclo[12.3.1.0^{3,11}.0^{4,9}]octadeca-3(11),4(9),5,7-tetraen-12-yl]-4-methoxy-1,11-diazapentacyclo[13.3.1.0^{2,7}.0^{8,18}.0^{12,17}]nonadeca-2(7),3,5,8(18)-tetraene-17-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | methyl (12R,13R,15R,17S)-13-ethyl-3-[(1S,12S,15E,18S)-15-ethylidene-18-(hydroxymethyl)-18-(methoxycarbonyl)-17-methyl-10,17-diazatetracyclo[12.3.1.0^{3,11}.0^{4,9}]octadeca-3(11),4(9),5,7-tetraen-12-yl]-4-methoxy-1,11-diazapentacyclo[13.3.1.0^{2,7}.0^{8,18}.0^{12,17}]nonadeca-2(7),3,5,8(18)-tetraene-17-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]OC([H])([H])[C@@]1(C(=O)OC([H])([H])[H])[C@@]2([H])N(C([H])([H])[H])C([H])([H])\C(=C(/[H])C([H])([H])[H])[C@@]1([H])C([H])([H])[C@]([H])(C1=C(C3=C(N1[H])C([H])=C([H])C([H])=C3[H])C2([H])[H])C1=C(OC([H])([H])[H])C([H])=C([H])C2=C1N1C3=C2C([H])([H])C([H])([H])N([H])[C@]2([H])[C@]([H])(C([H])([H])C([H])([H])[H])C([H])([H])[C@@]([H])(C1([H])[H])C([H])([H])[C@@]32C(=O)OC([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C44H54N4O6/c1-7-25-17-24-20-43(41(50)53-5)39(25)45-16-15-29-28-13-14-34(52-4)36(38(28)48(21-24)40(29)43)31-18-32-26(8-2)22-47(3)35(44(32,23-49)42(51)54-6)19-30-27-11-9-10-12-33(27)46-37(30)31/h8-14,24-25,31-32,35,39,45-46,49H,7,15-23H2,1-6H3/b26-8-/t24-,25-,31+,32-,35+,39-,43+,44+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | NJBRYDGWJVVULU-IHSPPHQZSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Experimental Properties |
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Predicted Properties |
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External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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