Showing NP-Card for Lappaconitine Hydrobromide (NP0138904)
Record Information | ||||||||||||||||
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Version | 1.0 | |||||||||||||||
Created at | 2022-06-29 19:22:31 UTC | |||||||||||||||
Updated at | 2022-06-29 19:22:31 UTC | |||||||||||||||
NP-MRD ID | NP0138904 | |||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||
Natural Product Identification | ||||||||||||||||
Common Name | Lappaconitine Hydrobromide | |||||||||||||||
Description | Not Available | |||||||||||||||
Structure | MOL for NP0138904 (Lappaconitine Hydrobromide)Mrv1652306292221222D 43 48 0 0 1 0 999 V2000 -2.3477 2.6400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5241 2.5923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1536 1.8552 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6005 1.1155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2378 0.3403 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0047 -0.4845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1998 -0.7143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3255 -0.0743 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1145 0.7863 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5386 0.7179 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6298 1.6215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3783 1.9629 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1980 1.7633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2859 1.7306 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0998 1.9362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7189 1.3504 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4440 0.5044 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6251 -0.2039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8974 0.3600 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3695 0.8987 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0148 0.1583 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9425 -0.6635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6181 -1.1370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1266 1.2264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5184 1.5540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7418 2.3482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2872 2.5556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1300 -0.2571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3740 -1.0452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0110 0.0524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1482 -0.7611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9213 -1.0491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5123 -1.2867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7391 -0.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1032 -1.5244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2404 -2.3379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0135 -2.6258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6495 -2.1002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4226 -2.3881 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5598 -3.2017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9239 -3.7272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3329 -3.4896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7453 0.0000 0.0000 Br 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 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 6 0 0 0 5 10 1 0 0 0 0 10 11 1 1 0 0 0 12 11 1 6 0 0 0 12 13 1 0 0 0 0 9 13 1 0 0 0 0 3 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 1 0 0 0 19 18 1 1 0 0 0 9 19 1 0 0 0 0 19 20 1 0 0 0 0 14 20 1 0 0 0 0 20 21 1 0 0 0 0 17 21 1 0 0 0 0 21 22 1 6 0 0 0 22 23 1 0 0 0 0 20 24 1 6 0 0 0 16 25 1 6 0 0 0 25 26 1 0 0 0 0 14 27 1 6 0 0 0 8 28 1 1 0 0 0 28 29 1 0 0 0 0 5 30 1 6 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 33 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 40 42 1 0 0 0 0 M END 3D MOL for NP0138904 (Lappaconitine Hydrobromide)RDKit 3D 88 93 0 0 0 0 0 0 0 0999 V2000 0.7619 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.6137 1.4563 3.4111 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4890 2.1639 2.1227 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3910 1.4026 0.9503 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5066 0.6657 0.5326 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3056 -0.4040 -0.4621 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1045 -1.5253 -0.1410 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5076 -1.3100 -0.1271 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9458 -0.1777 -0.4064 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3966 -2.4053 0.2087 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7798 -3.6045 0.6077 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4980 -4.6990 1.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8924 -4.5771 1.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5224 -3.4151 0.6445 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7694 -2.3231 0.2298 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4420 -1.1824 -0.2376 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7938 -0.8276 -0.1119 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3320 0.4495 -0.6975 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6155 -1.5251 0.4771 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7817 0.0760 -1.8340 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6061 0.4040 -2.7291 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2919 1.3199 -1.9032 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4116 2.4020 -1.4571 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0230 3.6216 -1.9965 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9254 0.4654 -0.8530 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1542 -0.8016 -0.5645 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5771 -1.2044 0.8443 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4456 -0.0720 1.3448 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9081 1.0829 0.5251 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9218 -0.3485 1.0245 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2150 -1.4923 1.8104 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7978 0.7347 1.4941 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5506 1.5338 0.4808 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8958 1.6376 0.8236 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2628 2.9733 0.9548 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5200 0.9483 -0.9055 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1901 1.2995 -1.5294 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2969 0.0983 -1.3139 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0523 -0.7887 -0.3895 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8205 -2.1399 -0.6116 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5163 -0.5600 -0.8003 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2941 -1.0269 0.2424 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2019 -2.0019 -0.1373 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7619 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2935 1.5919 4.0698 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4418 1.9108 4.0327 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7904 0.3902 3.3755 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4146 2.8367 2.1984 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3345 2.9049 2.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3084 1.3524 0.1816 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9720 0.2005 1.4563 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6874 -3.7047 0.6002 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1123 -5.6355 1.3395 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5115 -5.4189 1.3547 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6011 -3.3622 0.6578 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8746 -0.4779 -0.8027 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7144 0.2088 -1.7043 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1555 0.8365 -0.0871 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5647 1.2213 -0.8017 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3375 1.0522 -1.7174 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3844 -0.6814 -2.3478 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0620 -0.5028 -3.0487 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9799 1.0173 -3.5660 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0543 1.7154 -2.6275 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1212 3.6787 -3.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0452 3.7896 -1.7510 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5857 4.4159 -1.4440 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3309 -1.5939 -1.3006 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0418 -2.1894 0.8942 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2901 -1.2411 1.5499 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3918 0.0807 2.4202 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5578 1.9655 0.6056 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4395 -1.1952 2.7117 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5315 0.4035 2.2761 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1483 1.4685 2.0629 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1697 2.5756 0.4017 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6546 3.4763 1.7642 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9975 3.5596 0.0277 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3344 3.1158 1.1031 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3747 1.2600 -1.5235 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3693 1.4958 -2.6103 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8153 2.2314 -1.0607 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2045 -0.4123 -2.2941 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3845 -2.7251 -0.0823 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7441 -1.0467 -1.7615 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7805 -2.3161 0.7682 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9008 -1.6411 -0.9461 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7401 -2.9347 -0.5174 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 25 22 1 6 25 38 1 0 38 37 1 0 37 36 1 0 36 41 1 0 41 42 1 0 42 43 1 0 41 39 1 0 39 40 1 1 39 30 1 0 30 31 1 1 30 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 30 28 1 0 28 27 1 0 27 26 1 0 28 29 1 0 6 7 1 1 7 8 1 0 8 9 2 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 1 0 17 19 2 0 29 4 1 0 15 10 1 0 26 6 1 0 26 25 1 0 29 25 1 0 39 38 1 0 33 36 1 0 1 44 1 0 2 45 1 0 2 46 1 0 2 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 20 60 1 0 20 61 1 0 21 62 1 0 21 63 1 0 22 64 1 6 24 65 1 0 24 66 1 0 24 67 1 0 38 83 1 6 37 81 1 0 37 82 1 0 36 80 1 6 41 85 1 6 43 86 1 0 43 87 1 0 43 88 1 0 40 84 1 0 31 73 1 0 32 74 1 0 32 75 1 0 33 76 1 6 35 77 1 0 35 78 1 0 35 79 1 0 28 71 1 1 27 69 1 0 27 70 1 0 26 68 1 6 29 72 1 6 11 52 1 0 12 53 1 0 13 54 1 0 14 55 1 0 16 56 1 0 18 57 1 0 18 58 1 0 18 59 1 0 M END 3D SDF for NP0138904 (Lappaconitine Hydrobromide)Mrv1652306292221222D 43 48 0 0 1 0 999 V2000 -2.3477 2.6400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5241 2.5923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1536 1.8552 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6005 1.1155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2378 0.3403 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0047 -0.4845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1998 -0.7143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3255 -0.0743 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1145 0.7863 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5386 0.7179 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6298 1.6215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3783 1.9629 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1980 1.7633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2859 1.7306 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0998 1.9362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7189 1.3504 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4440 0.5044 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6251 -0.2039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8974 0.3600 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3695 0.8987 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0148 0.1583 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9425 -0.6635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6181 -1.1370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1266 1.2264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5184 1.5540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7418 2.3482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2872 2.5556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1300 -0.2571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3740 -1.0452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0110 0.0524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1482 -0.7611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9213 -1.0491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5123 -1.2867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7391 -0.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1032 -1.5244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2404 -2.3379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0135 -2.6258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6495 -2.1002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4226 -2.3881 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5598 -3.2017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9239 -3.7272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3329 -3.4896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7453 0.0000 0.0000 Br 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 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 6 0 0 0 5 10 1 0 0 0 0 10 11 1 1 0 0 0 12 11 1 6 0 0 0 12 13 1 0 0 0 0 9 13 1 0 0 0 0 3 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 1 0 0 0 19 18 1 1 0 0 0 9 19 1 0 0 0 0 19 20 1 0 0 0 0 14 20 1 0 0 0 0 20 21 1 0 0 0 0 17 21 1 0 0 0 0 21 22 1 6 0 0 0 22 23 1 0 0 0 0 20 24 1 6 0 0 0 16 25 1 6 0 0 0 25 26 1 0 0 0 0 14 27 1 6 0 0 0 8 28 1 1 0 0 0 28 29 1 0 0 0 0 5 30 1 6 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 33 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 40 42 1 0 0 0 0 M END > <DATABASE_ID> NP0138904 > <DATABASE_NAME> NP-MRD > <SMILES> Br.CCN1C[C@@]2(CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@]5(O)[C@](O)(C[C@@H]6OC)[C@@H](C[C@H]23)C14)OC(=O)C1=CC=CC=C1NC(C)=O > <INCHI_IDENTIFIER> InChI=1S/C32H44N2O8.BrH/c1-6-34-16-29(42-28(36)18-9-7-8-10-21(18)33-17(2)35)12-11-25(40-4)31-23(29)14-20(26(31)34)30(37)15-22(39-3)19-13-24(31)32(30,38)27(19)41-5;/h7-10,19-20,22-27,37-38H,6,11-16H2,1-5H3,(H,33,35);1H/t19-,20+,22+,23-,24+,25+,26?,27+,29-,30+,31+,32+;/m1./s1 > <INCHI_KEY> CFFYROOPXPKMEQ-OPLXFBIMSA-N > <FORMULA> C32H45BrN2O8 > <MOLECULAR_WEIGHT> 665.622 > <EXACT_MASS> 664.235929 > <JCHEM_ACCEPTOR_COUNT> 8 > <JCHEM_ATOM_COUNT> 88 > <JCHEM_AVERAGE_POLARIZABILITY> 62.06513009903771 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1S,2S,3S,4S,5R,6S,8S,9S,13S,16S,17S)-11-ethyl-3,8-dihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecan-13-yl 2-acetamidobenzoate hydrobromide > <ALOGPS_LOGP> 1.95 > <JCHEM_LOGP> 1.2791551980000002 > <ALOGPS_LOGS> -3.33 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 7 > <JCHEM_PHYSIOLOGICAL_CHARGE> 1 > <JCHEM_PKA> 12.818805311183738 > <JCHEM_PKA_STRONGEST_ACIDIC> 12.227999843933329 > <JCHEM_PKA_STRONGEST_BASIC> 8.979031349642064 > <JCHEM_POLAR_SURFACE_AREA> 126.79000000000002 > <JCHEM_REFRACTIVITY> 154.08859999999999 > <JCHEM_ROTATABLE_BOND_COUNT> 8 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 2.74e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> (1S,2S,3S,4S,5R,6S,8S,9S,13S,16S,17S)-11-ethyl-3,8-dihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecan-13-yl 2-acetamidobenzoate hydrobromide > <JCHEM_VEBER_RULE> 0 $$$$ PDB for NP0138904 (Lappaconitine Hydrobromide)HEADER PROTEIN 29-JUN-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 29-JUN-22 0 HETATM 1 C UNK 0 -4.382 4.928 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -2.845 4.839 0.000 0.00 0.00 C+0 HETATM 3 N UNK 0 -2.153 3.463 0.000 0.00 0.00 N+0 HETATM 4 C UNK 0 -2.988 2.082 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -2.311 0.635 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -1.875 -0.904 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -0.373 -1.333 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 0.608 -0.139 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 0.214 1.468 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -1.005 1.340 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 -1.176 3.027 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 0.706 3.664 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -0.370 3.291 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 2.400 3.231 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 3.920 3.614 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 5.075 2.521 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 4.562 0.941 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 3.033 -0.381 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 1.675 0.672 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 2.556 1.678 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 3.761 0.296 0.000 0.00 0.00 C+0 HETATM 22 O UNK 0 3.626 -1.239 0.000 0.00 0.00 O+0 HETATM 23 C UNK 0 4.887 -2.122 0.000 0.00 0.00 C+0 HETATM 24 O UNK 0 3.970 2.289 0.000 0.00 0.00 O+0 HETATM 25 O UNK 0 6.568 2.901 0.000 0.00 0.00 O+0 HETATM 26 C UNK 0 6.985 4.383 0.000 0.00 0.00 C+0 HETATM 27 O UNK 0 2.403 4.771 0.000 0.00 0.00 O+0 HETATM 28 O UNK 0 2.109 -0.480 0.000 0.00 0.00 O+0 HETATM 29 C UNK 0 2.565 -1.951 0.000 0.00 0.00 C+0 HETATM 30 O UNK 0 -3.754 0.098 0.000 0.00 0.00 O+0 HETATM 31 C UNK 0 -4.010 -1.421 0.000 0.00 0.00 C+0 HETATM 32 O UNK 0 -5.453 -1.958 0.000 0.00 0.00 O+0 HETATM 33 C UNK 0 -2.823 -2.402 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 -1.380 -1.864 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 -0.193 -2.845 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 -0.449 -4.364 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 -1.892 -4.901 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 -3.079 -3.920 0.000 0.00 0.00 C+0 HETATM 39 N UNK 0 -4.522 -4.458 0.000 0.00 0.00 N+0 HETATM 40 C UNK 0 -4.778 -5.976 0.000 0.00 0.00 C+0 HETATM 41 O UNK 0 -3.591 -6.958 0.000 0.00 0.00 O+0 HETATM 42 C UNK 0 -6.221 -6.514 0.000 0.00 0.00 C+0 HETATM 43 Br UNK 0 10.725 0.000 0.000 0.00 0.00 Br+0 CONECT 1 2 CONECT 2 1 3 CONECT 3 2 4 13 CONECT 4 3 5 CONECT 5 4 6 10 30 CONECT 6 5 7 CONECT 7 6 8 CONECT 8 7 9 28 CONECT 9 8 10 13 19 CONECT 10 9 5 11 CONECT 11 10 12 CONECT 12 11 13 14 CONECT 13 12 9 3 CONECT 14 12 15 20 27 CONECT 15 14 16 CONECT 16 15 17 25 CONECT 17 16 18 21 CONECT 18 17 19 CONECT 19 18 9 20 CONECT 20 19 14 21 24 CONECT 21 20 17 22 CONECT 22 21 23 CONECT 23 22 CONECT 24 20 CONECT 25 16 26 CONECT 26 25 CONECT 27 14 CONECT 28 8 29 CONECT 29 28 CONECT 30 5 31 CONECT 31 30 32 33 CONECT 32 31 CONECT 33 31 34 38 CONECT 34 33 35 CONECT 35 34 36 CONECT 36 35 37 CONECT 37 36 38 CONECT 38 37 33 39 CONECT 39 38 40 CONECT 40 39 41 42 CONECT 41 40 CONECT 42 40 MASTER 0 0 0 0 0 0 0 0 43 0 96 0 END SMILES for NP0138904 (Lappaconitine Hydrobromide)Br.CCN1C[C@@]2(CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@]5(O)[C@](O)(C[C@@H]6OC)[C@@H](C[C@H]23)C14)OC(=O)C1=CC=CC=C1NC(C)=O INCHI for NP0138904 (Lappaconitine Hydrobromide)InChI=1S/C32H44N2O8.BrH/c1-6-34-16-29(42-28(36)18-9-7-8-10-21(18)33-17(2)35)12-11-25(40-4)31-23(29)14-20(26(31)34)30(37)15-22(39-3)19-13-24(31)32(30,38)27(19)41-5;/h7-10,19-20,22-27,37-38H,6,11-16H2,1-5H3,(H,33,35);1H/t19-,20+,22+,23-,24+,25+,26?,27+,29-,30+,31+,32+;/m1./s1 3D Structure for NP0138904 (Lappaconitine Hydrobromide) | |||||||||||||||
Synonyms | Not Available | |||||||||||||||
Chemical Formula | C32H45BrN2O8 | |||||||||||||||
Average Mass | 665.6220 Da | |||||||||||||||
Monoisotopic Mass | 664.23593 Da | |||||||||||||||
IUPAC Name | Not Available | |||||||||||||||
Traditional Name | Not Available | |||||||||||||||
CAS Registry Number | 97792-45-5 | |||||||||||||||
SMILES | Br.CCN1C[C@@]2(CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@]5(O)[C@](O)(C[C@@H]6OC)[C@@H](C[C@H]23)C14)OC(=O)C1=CC=CC=C1NC(C)=O | |||||||||||||||
InChI Identifier | InChI=1S/C32H44N2O8.BrH/c1-6-34-16-29(42-28(36)18-9-7-8-10-21(18)33-17(2)35)12-11-25(40-4)31-23(29)14-20(26(31)34)30(37)15-22(39-3)19-13-24(31)32(30,38)27(19)41-5;/h7-10,19-20,22-27,37-38H,6,11-16H2,1-5H3,(H,33,35);1H/t19-,20+,22+,23-,24+,25+,26?,27+,29-,30+,31+,32+;/m1./s1 | |||||||||||||||
InChI Key | CFFYROOPXPKMEQ-OPLXFBIMSA-N | |||||||||||||||
Experimental Spectra | ||||||||||||||||
Not Available | ||||||||||||||||
Predicted Spectra | ||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||
Not Available | ||||||||||||||||
Species | ||||||||||||||||
Species of Origin | Not Available | |||||||||||||||
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 | Not Available |