Showing NP-Card for 1,3-bis[(4r,4ar,6r,7r,7as)-2,4,7-trimethyl-octahydrocyclopenta[c]pyridin-6-yl] (1r,2r,3s,4r)-2,4-bis(4-hydroxy-3-methoxyphenyl)cyclobutane-1,3-dicarboxylate (NP0199416)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2022-09-04 18:03:19 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2022-09-04 18:03:19 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0199416 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | 1,3-bis[(4r,4ar,6r,7r,7as)-2,4,7-trimethyl-octahydrocyclopenta[c]pyridin-6-yl] (1r,2r,3s,4r)-2,4-bis(4-hydroxy-3-methoxyphenyl)cyclobutane-1,3-dicarboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||
Description | 1,3-bis[(4r,4ar,6r,7r,7as)-2,4,7-trimethyl-octahydrocyclopenta[c]pyridin-6-yl] (1r,2r,3s,4r)-2,4-bis(4-hydroxy-3-methoxyphenyl)cyclobutane-1,3-dicarboxylate is found in Incarvillea sinensis. | |||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0199416 (1,3-bis[(4r,4ar,6r,7r,7as)-2,4,7-trimethyl-octahydrocyclopenta[c]pyridin-6-yl] (1r,2r,3s,4r)-2,4-bis(4-hydroxy-3-methoxyphenyl)cyclobutane-1,3-dicarboxylate)Mrv1652309042220032D 52 58 0 0 1 0 999 V2000 -4.7032 -5.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7032 -4.4708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9888 -4.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9888 -3.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2743 -2.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2743 -1.9958 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8577 -1.4124 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6827 -1.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0952 -2.1269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0952 -0.6979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9202 -0.6979 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.4051 -0.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1897 -0.2854 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.1897 -1.1104 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.9042 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6186 -1.1104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.3331 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6186 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9042 0.1271 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.9042 0.9521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4051 -1.3654 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.1501 -2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2743 -0.8291 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2743 -0.0041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9888 0.4084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9888 1.2334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2743 1.6459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2743 2.4709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5598 1.2334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8454 1.6459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1309 1.2334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5598 0.4084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6909 -1.4124 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8659 -1.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4534 -2.1269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4534 -0.6979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6284 -0.6979 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1435 -1.3654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 -1.1104 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6411 -0.2854 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3556 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -0.2854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 -1.5229 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3556 -2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 -0.0305 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3984 0.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5598 -3.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5598 -4.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2743 -4.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2743 -5.2958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 6 5 1 1 0 0 0 6 7 1 0 0 0 0 7 8 1 6 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 11 10 1 1 0 0 0 11 12 1 0 0 0 0 13 12 1 1 0 0 0 13 14 1 0 0 0 0 14 15 1 1 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 13 19 1 0 0 0 0 19 20 1 6 0 0 0 14 21 1 0 0 0 0 11 21 1 0 0 0 0 21 22 1 6 0 0 0 7 23 1 0 0 0 0 23 24 1 1 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 29 32 2 0 0 0 0 24 32 1 0 0 0 0 23 33 1 0 0 0 0 6 33 1 0 0 0 0 33 34 1 6 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 37 36 1 1 0 0 0 37 38 1 0 0 0 0 39 38 1 1 0 0 0 39 40 1 0 0 0 0 40 41 1 1 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 44 45 1 0 0 0 0 39 45 1 0 0 0 0 45 46 1 6 0 0 0 40 47 1 0 0 0 0 37 47 1 0 0 0 0 47 48 1 6 0 0 0 5 49 2 0 0 0 0 49 50 1 0 0 0 0 50 51 2 0 0 0 0 3 51 1 0 0 0 0 51 52 1 0 0 0 0 M END 3D MOL for NP0199416 (1,3-bis[(4r,4ar,6r,7r,7as)-2,4,7-trimethyl-octahydrocyclopenta[c]pyridin-6-yl] (1r,2r,3s,4r)-2,4-bis(4-hydroxy-3-methoxyphenyl)cyclobutane-1,3-dicarboxylate)RDKit 3D 110116 0 0 0 0 0 0 0 0999 V2000 -1.5364 6.8027 -1.9190 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2525 6.3543 -3.2410 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7849 5.0746 -3.4888 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5557 4.1597 -2.4691 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0899 2.8849 -2.7031 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1562 1.9396 -1.6027 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9608 2.4811 -0.4537 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3835 2.0909 -0.3973 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3255 2.9369 -0.3486 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7375 0.7835 -0.3935 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9795 0.1940 -0.3406 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3419 -0.6366 -1.5824 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6910 -1.1906 -1.0960 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5625 -1.3562 0.3690 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7781 -2.7422 0.8994 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7861 -3.4237 0.1058 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1444 -4.6528 0.7662 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1335 -3.6710 -1.1869 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0740 -2.3604 -1.8976 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4360 -2.1649 -2.5843 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1898 -0.8199 0.7306 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2309 -0.2489 2.1129 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0375 1.6709 0.4637 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2188 2.4778 1.6759 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9664 3.6067 1.7205 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1234 4.2945 2.9222 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5411 3.8681 4.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6818 4.5320 5.2856 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2349 2.7041 4.0525 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8452 2.2330 5.1880 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6534 1.1067 5.3239 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3809 2.0335 2.8578 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9880 1.7209 -0.6292 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6793 0.4390 -0.9444 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2743 -0.3068 -1.8769 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7973 -0.0208 -0.2513 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4288 -1.2458 -0.5810 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8558 -0.9796 -1.0537 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7270 -2.0032 -0.4074 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7585 -3.0478 0.0900 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.2525 -3.8197 1.2687 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6730 -3.7784 1.4226 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.3650 -4.5313 0.3928 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1978 -2.4463 1.5647 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4730 -1.4147 0.7505 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.5010 -0.3970 0.2918 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5898 -2.1766 0.5705 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4185 -3.1068 0.7621 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1466 2.5390 -4.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0735 3.4359 -5.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5404 4.7082 -4.8062 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7756 5.6363 -5.8064 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5937 7.9121 -1.9099 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5213 6.4317 -1.5562 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7100 6.5347 -1.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7592 4.4877 -1.4575 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5642 0.9593 -1.9293 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8620 3.5825 -0.2913 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7869 0.9509 -0.2778 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6337 -1.4803 -1.6835 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4519 -0.0188 -2.4702 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4228 -0.3519 -1.3036 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2904 -0.6915 0.9242 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1369 -2.7178 1.9440 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8627 -3.3601 0.8828 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4890 -5.4799 0.4627 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0527 -4.4729 1.8682 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2030 -4.9503 0.6183 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8006 -4.3476 -1.7622 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1712 -4.1530 -1.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3567 -2.4997 -2.7602 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3524 -1.6095 -3.5202 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0749 -1.5929 -1.8565 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9505 -3.1405 -2.7309 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5032 -1.6956 0.6470 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1884 -0.3634 2.5353 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8843 -0.8564 2.7780 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5860 0.7797 2.1643 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4602 0.6657 0.6786 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4436 3.9795 0.8153 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7266 5.1834 2.8980 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2041 5.3640 5.4229 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2167 0.8891 4.3954 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4217 1.2481 6.1294 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9990 0.2284 5.5972 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9815 1.1273 2.8279 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6467 2.6012 -0.6182 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8773 -1.7338 -1.4319 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1886 0.0339 -0.7633 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9346 -1.0626 -2.1602 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4507 -2.4892 -1.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3605 -3.6964 -0.7076 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7835 -3.4950 2.2226 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9850 -4.9030 1.1232 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7079 -5.4907 0.8504 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2667 -3.9980 0.0426 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7099 -4.8158 -0.4444 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2794 -2.5094 1.2563 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2044 -2.1733 2.6376 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7560 -0.9066 1.4304 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1459 0.6295 0.5335 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5094 -0.5845 0.7666 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6630 -0.5497 -0.7982 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8374 -1.6098 1.4759 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9834 -3.3086 -0.2209 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8360 -4.0753 1.1443 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7046 -2.7502 1.5146 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5069 1.5610 -4.2466 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1179 3.1471 -6.0916 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6289 5.4701 -6.7860 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 49 2 0 49 50 1 0 50 51 2 0 51 52 1 0 5 6 1 0 6 7 1 0 7 23 1 0 23 33 1 0 33 34 1 0 34 35 2 0 34 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 42 44 1 0 44 45 1 0 45 46 1 0 40 47 1 0 47 48 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 27 29 1 0 29 30 1 0 30 31 1 0 29 32 2 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 16 18 1 0 18 19 1 0 19 20 1 0 14 21 1 0 21 22 1 0 51 3 1 0 33 6 1 0 47 37 1 0 32 24 1 0 21 11 1 0 45 39 1 0 19 13 1 0 1 53 1 0 1 54 1 0 1 55 1 0 4 56 1 0 49108 1 0 50109 1 0 52110 1 0 6 57 1 6 7 58 1 1 23 79 1 1 33 87 1 1 37 88 1 6 38 89 1 0 38 90 1 0 39 91 1 6 40 92 1 6 41 93 1 0 41 94 1 0 43 95 1 0 43 96 1 0 43 97 1 0 44 98 1 0 44 99 1 0 45100 1 1 46101 1 0 46102 1 0 46103 1 0 47104 1 1 48105 1 0 48106 1 0 48107 1 0 25 80 1 0 26 81 1 0 28 82 1 0 31 83 1 0 31 84 1 0 31 85 1 0 32 86 1 0 11 59 1 1 12 60 1 0 12 61 1 0 13 62 1 1 14 63 1 1 15 64 1 0 15 65 1 0 17 66 1 0 17 67 1 0 17 68 1 0 18 69 1 0 18 70 1 0 19 71 1 6 20 72 1 0 20 73 1 0 20 74 1 0 21 75 1 1 22 76 1 0 22 77 1 0 22 78 1 0 M END 3D SDF for NP0199416 (1,3-bis[(4r,4ar,6r,7r,7as)-2,4,7-trimethyl-octahydrocyclopenta[c]pyridin-6-yl] (1r,2r,3s,4r)-2,4-bis(4-hydroxy-3-methoxyphenyl)cyclobutane-1,3-dicarboxylate)Mrv1652309042220032D 52 58 0 0 1 0 999 V2000 -4.7032 -5.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7032 -4.4708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9888 -4.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9888 -3.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2743 -2.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2743 -1.9958 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8577 -1.4124 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6827 -1.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0952 -2.1269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0952 -0.6979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9202 -0.6979 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.4051 -0.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1897 -0.2854 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.1897 -1.1104 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.9042 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6186 -1.1104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.3331 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6186 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9042 0.1271 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.9042 0.9521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4051 -1.3654 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.1501 -2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2743 -0.8291 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2743 -0.0041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9888 0.4084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9888 1.2334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2743 1.6459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2743 2.4709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5598 1.2334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8454 1.6459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1309 1.2334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5598 0.4084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6909 -1.4124 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8659 -1.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4534 -2.1269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4534 -0.6979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6284 -0.6979 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1435 -1.3654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 -1.1104 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6411 -0.2854 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3556 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -0.2854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 -1.5229 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3556 -2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 -0.0305 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3984 0.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5598 -3.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5598 -4.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2743 -4.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2743 -5.2958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 6 5 1 1 0 0 0 6 7 1 0 0 0 0 7 8 1 6 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 11 10 1 1 0 0 0 11 12 1 0 0 0 0 13 12 1 1 0 0 0 13 14 1 0 0 0 0 14 15 1 1 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 13 19 1 0 0 0 0 19 20 1 6 0 0 0 14 21 1 0 0 0 0 11 21 1 0 0 0 0 21 22 1 6 0 0 0 7 23 1 0 0 0 0 23 24 1 1 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 29 32 2 0 0 0 0 24 32 1 0 0 0 0 23 33 1 0 0 0 0 6 33 1 0 0 0 0 33 34 1 6 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 37 36 1 1 0 0 0 37 38 1 0 0 0 0 39 38 1 1 0 0 0 39 40 1 0 0 0 0 40 41 1 1 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 44 45 1 0 0 0 0 39 45 1 0 0 0 0 45 46 1 6 0 0 0 40 47 1 0 0 0 0 37 47 1 0 0 0 0 47 48 1 6 0 0 0 5 49 2 0 0 0 0 49 50 1 0 0 0 0 50 51 2 0 0 0 0 3 51 1 0 0 0 0 51 52 1 0 0 0 0 M END > <DATABASE_ID> NP0199416 > <DATABASE_NAME> NP-MRD > <SMILES> COC1=CC(=CC=C1O)[C@H]1[C@@H]([C@H]([C@@H]1C(=O)O[C@@H]1C[C@H]2[C@H](CN(C)C[C@@H]2C)[C@H]1C)C1=CC=C(O)C(OC)=C1)C(=O)O[C@@H]1C[C@H]2[C@H](CN(C)C[C@@H]2C)[C@H]1C > <INCHI_IDENTIFIER> InChI=1S/C42H58N2O8/c1-21-17-43(5)19-29-23(3)33(15-27(21)29)51-41(47)39-37(25-9-11-31(45)35(13-25)49-7)40(38(39)26-10-12-32(46)36(14-26)50-8)42(48)52-34-16-28-22(2)18-44(6)20-30(28)24(34)4/h9-14,21-24,27-30,33-34,37-40,45-46H,15-20H2,1-8H3/t21-,22-,23+,24+,27+,28+,29+,30+,33+,34+,37-,38+,39-,40+/m0/s1 > <INCHI_KEY> VQKTZIKAARDZIA-LELRLTBISA-N > <FORMULA> C42H58N2O8 > <MOLECULAR_WEIGHT> 718.932 > <EXACT_MASS> 718.419316836 > <JCHEM_ACCEPTOR_COUNT> 8 > <JCHEM_ATOM_COUNT> 110 > <JCHEM_AVERAGE_POLARIZABILITY> 80.40188976204827 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 1,3-bis[(4R,4aR,6R,7R,7aS)-2,4,7-trimethyl-octahydro-1H-cyclopenta[c]pyridin-6-yl] (1R,2R,3S,4R)-2,4-bis(4-hydroxy-3-methoxyphenyl)cyclobutane-1,3-dicarboxylate > <JCHEM_LOGP> 4.360578752724076 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 7 > <JCHEM_PHYSIOLOGICAL_CHARGE> 2 > <JCHEM_PKA> 10.548993451745622 > <JCHEM_PKA_STRONGEST_ACIDIC> 9.344794199971815 > <JCHEM_PKA_STRONGEST_BASIC> 10.122998298041628 > <JCHEM_POLAR_SURFACE_AREA> 118.00000000000001 > <JCHEM_REFRACTIVITY> 199.19840000000002 > <JCHEM_ROTATABLE_BOND_COUNT> 10 > <JCHEM_RULE_OF_FIVE> 0 > <JCHEM_TRADITIONAL_IUPAC> 1,3-bis[(4R,4aR,6R,7R,7aS)-2,4,7-trimethyl-octahydrocyclopenta[c]pyridin-6-yl] (1R,2R,3S,4R)-2,4-bis(4-hydroxy-3-methoxyphenyl)cyclobutane-1,3-dicarboxylate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0199416 (1,3-bis[(4r,4ar,6r,7r,7as)-2,4,7-trimethyl-octahydrocyclopenta[c]pyridin-6-yl] (1r,2r,3s,4r)-2,4-bis(4-hydroxy-3-methoxyphenyl)cyclobutane-1,3-dicarboxylate)PDB for NP0199416 (1,3-bis[(4r,4ar,6r,7r,7as)-2,4,7-trimethyl-octahydrocyclopenta[c]pyridin-6-yl] (1r,2r,3s,4r)-2,4-bis(4-hydroxy-3-methoxyphenyl)cyclobutane-1,3-dicarboxylate)HEADER PROTEIN 04-SEP-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-SEP-22 0 HETATM 1 C UNK 0 -8.779 -9.885 0.000 0.00 0.00 C+0 HETATM 2 O UNK 0 -8.779 -8.345 0.000 0.00 0.00 O+0 HETATM 3 C UNK 0 -7.446 -7.575 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -7.446 -6.035 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -6.112 -5.265 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -6.112 -3.725 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -7.201 -2.637 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -8.741 -2.637 0.000 0.00 0.00 C+0 HETATM 9 O UNK 0 -9.511 -3.970 0.000 0.00 0.00 O+0 HETATM 10 O UNK 0 -9.511 -1.303 0.000 0.00 0.00 O+0 HETATM 11 C UNK 0 -11.051 -1.303 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -11.956 -0.057 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -13.421 -0.533 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 -13.421 -2.073 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 -14.754 -2.843 0.000 0.00 0.00 C+0 HETATM 16 N UNK 0 -16.088 -2.073 0.000 0.00 0.00 N+0 HETATM 17 C UNK 0 -17.422 -2.843 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 -16.088 -0.533 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 -14.754 0.237 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 -14.754 1.777 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 -11.956 -2.549 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 -11.480 -4.013 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -6.112 -1.548 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 -6.112 -0.008 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 -7.446 0.762 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 -7.446 2.302 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 -6.112 3.072 0.000 0.00 0.00 C+0 HETATM 28 O UNK 0 -6.112 4.612 0.000 0.00 0.00 O+0 HETATM 29 C UNK 0 -4.778 2.302 0.000 0.00 0.00 C+0 HETATM 30 O UNK 0 -3.445 3.072 0.000 0.00 0.00 O+0 HETATM 31 C UNK 0 -2.111 2.302 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 -4.778 0.762 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 -5.023 -2.637 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 -3.483 -2.637 0.000 0.00 0.00 C+0 HETATM 35 O UNK 0 -2.713 -3.970 0.000 0.00 0.00 O+0 HETATM 36 O UNK 0 -2.713 -1.303 0.000 0.00 0.00 O+0 HETATM 37 C UNK 0 -1.173 -1.303 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 -0.268 -2.549 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 1.197 -2.073 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 1.197 -0.533 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 2.530 0.237 0.000 0.00 0.00 C+0 HETATM 42 N UNK 0 3.864 -0.533 0.000 0.00 0.00 N+0 HETATM 43 C UNK 0 5.198 0.237 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 3.864 -2.073 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 2.530 -2.843 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 2.530 -4.383 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 -0.268 -0.057 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 -0.744 1.408 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 -4.778 -6.035 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 -4.778 -7.575 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 -6.112 -8.345 0.000 0.00 0.00 C+0 HETATM 52 O UNK 0 -6.112 -9.885 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 CONECT 3 2 4 51 CONECT 4 3 5 CONECT 5 4 6 49 CONECT 6 5 7 33 CONECT 7 6 8 23 CONECT 8 7 9 10 CONECT 9 8 CONECT 10 8 11 CONECT 11 10 12 21 CONECT 12 11 13 CONECT 13 12 14 19 CONECT 14 13 15 21 CONECT 15 14 16 CONECT 16 15 17 18 CONECT 17 16 CONECT 18 16 19 CONECT 19 18 13 20 CONECT 20 19 CONECT 21 14 11 22 CONECT 22 21 CONECT 23 7 24 33 CONECT 24 23 25 32 CONECT 25 24 26 CONECT 26 25 27 CONECT 27 26 28 29 CONECT 28 27 CONECT 29 27 30 32 CONECT 30 29 31 CONECT 31 30 CONECT 32 29 24 CONECT 33 23 6 34 CONECT 34 33 35 36 CONECT 35 34 CONECT 36 34 37 CONECT 37 36 38 47 CONECT 38 37 39 CONECT 39 38 40 45 CONECT 40 39 41 47 CONECT 41 40 42 CONECT 42 41 43 44 CONECT 43 42 CONECT 44 42 45 CONECT 45 44 39 46 CONECT 46 45 CONECT 47 40 37 48 CONECT 48 47 CONECT 49 5 50 CONECT 50 49 51 CONECT 51 50 3 52 CONECT 52 51 MASTER 0 0 0 0 0 0 0 0 52 0 116 0 END 3D PDB for NP0199416 (1,3-bis[(4r,4ar,6r,7r,7as)-2,4,7-trimethyl-octahydrocyclopenta[c]pyridin-6-yl] (1r,2r,3s,4r)-2,4-bis(4-hydroxy-3-methoxyphenyl)cyclobutane-1,3-dicarboxylate)SMILES for NP0199416 (1,3-bis[(4r,4ar,6r,7r,7as)-2,4,7-trimethyl-octahydrocyclopenta[c]pyridin-6-yl] (1r,2r,3s,4r)-2,4-bis(4-hydroxy-3-methoxyphenyl)cyclobutane-1,3-dicarboxylate)COC1=CC(=CC=C1O)[C@H]1[C@@H]([C@H]([C@@H]1C(=O)O[C@@H]1C[C@H]2[C@H](CN(C)C[C@@H]2C)[C@H]1C)C1=CC=C(O)C(OC)=C1)C(=O)O[C@@H]1C[C@H]2[C@H](CN(C)C[C@@H]2C)[C@H]1C INCHI for NP0199416 (1,3-bis[(4r,4ar,6r,7r,7as)-2,4,7-trimethyl-octahydrocyclopenta[c]pyridin-6-yl] (1r,2r,3s,4r)-2,4-bis(4-hydroxy-3-methoxyphenyl)cyclobutane-1,3-dicarboxylate)InChI=1S/C42H58N2O8/c1-21-17-43(5)19-29-23(3)33(15-27(21)29)51-41(47)39-37(25-9-11-31(45)35(13-25)49-7)40(38(39)26-10-12-32(46)36(14-26)50-8)42(48)52-34-16-28-22(2)18-44(6)20-30(28)24(34)4/h9-14,21-24,27-30,33-34,37-40,45-46H,15-20H2,1-8H3/t21-,22-,23+,24+,27+,28+,29+,30+,33+,34+,37-,38+,39-,40+/m0/s1 Structure for NP0199416 (1,3-bis[(4r,4ar,6r,7r,7as)-2,4,7-trimethyl-octahydrocyclopenta[c]pyridin-6-yl] (1r,2r,3s,4r)-2,4-bis(4-hydroxy-3-methoxyphenyl)cyclobutane-1,3-dicarboxylate)3D Structure for NP0199416 (1,3-bis[(4r,4ar,6r,7r,7as)-2,4,7-trimethyl-octahydrocyclopenta[c]pyridin-6-yl] (1r,2r,3s,4r)-2,4-bis(4-hydroxy-3-methoxyphenyl)cyclobutane-1,3-dicarboxylate) | |||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C42H58N2O8 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 718.9320 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 718.41932 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 1,3-bis[(4R,4aR,6R,7R,7aS)-2,4,7-trimethyl-octahydro-1H-cyclopenta[c]pyridin-6-yl] (1R,2R,3S,4R)-2,4-bis(4-hydroxy-3-methoxyphenyl)cyclobutane-1,3-dicarboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | 1,3-bis[(4R,4aR,6R,7R,7aS)-2,4,7-trimethyl-octahydrocyclopenta[c]pyridin-6-yl] (1R,2R,3S,4R)-2,4-bis(4-hydroxy-3-methoxyphenyl)cyclobutane-1,3-dicarboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | COC1=CC(=CC=C1O)[C@H]1[C@@H]([C@H]([C@@H]1C(=O)O[C@@H]1C[C@H]2[C@H](CN(C)C[C@@H]2C)[C@H]1C)C1=CC=C(O)C(OC)=C1)C(=O)O[C@@H]1C[C@H]2[C@H](CN(C)C[C@@H]2C)[C@H]1C | |||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C42H58N2O8/c1-21-17-43(5)19-29-23(3)33(15-27(21)29)51-41(47)39-37(25-9-11-31(45)35(13-25)49-7)40(38(39)26-10-12-32(46)36(14-26)50-8)42(48)52-34-16-28-22(2)18-44(6)20-30(28)24(34)4/h9-14,21-24,27-30,33-34,37-40,45-46H,15-20H2,1-8H3/t21-,22-,23+,24+,27+,28+,29+,30+,33+,34+,37-,38+,39-,40+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | VQKTZIKAARDZIA-LELRLTBISA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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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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