3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
85 92 0 1 0 0 0 0 0999 V2000
-8.8660 -0.4834 0.2334 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1261 0.7547 0.0776 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9326 -0.7192 1.8862 N 0 0 1 0 0 0 0 0 0 0 0 0
5.4041 1.6202 -0.6730 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.5979 2.5857 -0.7796 N 0 0 2 0 0 0 0 0 0 0 0 0
-0.6047 -0.6433 0.1127 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0015 -1.9100 -0.6966 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8575 -1.2893 -0.0856 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8104 -0.1755 -0.2510 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4610 -2.5361 -0.9087 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0497 -3.0167 -0.5379 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6157 0.5124 -0.0989 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3985 -2.4418 -0.2815 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2374 -0.7493 -0.4803 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3855 -1.3335 -0.1492 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0042 -0.0131 -0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8418 0.0998 0.6439 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4260 -3.6715 -0.7300 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8065 -1.3729 -0.0733 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2444 -0.0515 0.0679 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1817 0.6327 0.2438 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5984 0.2868 0.1734 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3986 0.2097 0.7328 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1366 -1.5854 1.9203 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0588 1.7213 0.3252 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4857 -0.8415 1.7818 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7674 -2.4038 -0.1075 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1352 -4.2147 -1.7252 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8410 0.1128 3.0879 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4100 0.9664 0.0815 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5114 2.3905 1.5994 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5314 -0.7532 0.1352 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7598 1.8418 -0.7959 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1245 -2.0784 -0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8183 3.6573 1.1173 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4690 3.9327 -0.2231 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8172 1.0006 0.1531 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4791 2.5541 -1.9398 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4532 2.7459 -1.6088 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5215 1.9003 -0.6549 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8481 2.7582 -1.5219 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6135 -0.9094 1.1803 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0478 -1.6308 -1.7597 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8492 -1.5967 0.9678 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8187 0.1845 -1.2885 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0625 0.6831 0.3813 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4426 -2.2455 -1.9693 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2293 -3.8706 -1.1696 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0428 -3.3808 0.4990 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4546 0.9830 -1.0767 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4652 1.2822 0.6669 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3317 -2.9603 0.6833 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7465 -3.1725 -1.0211 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9304 -1.5617 -0.7259 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1580 -0.1572 -1.4022 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1811 0.9574 0.8217 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5560 -4.0694 0.2737 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1303 1.7613 0.1309 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0553 -2.3213 1.1101 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1430 -2.1808 2.8420 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1534 1.7740 0.3926 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7508 -0.3720 2.7366 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2750 -1.5611 1.5374 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4655 -3.4418 -0.2143 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6876 2.1116 -1.1898 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8194 -5.0327 -1.5286 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0493 -3.8570 -2.7452 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8819 0.6423 3.1095 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8696 -0.5094 3.9893 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6419 0.8563 3.1574 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8310 1.7707 2.1922 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3492 2.6645 2.2533 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8571 -2.8815 -0.0311 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9588 4.4862 1.8183 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7405 3.5012 1.0084 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4460 4.4114 -0.0797 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8451 4.5787 -0.8485 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3561 0.3383 0.8246 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5351 1.5430 -2.3569 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4963 2.8839 -1.6999 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0875 3.2014 -2.7322 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9304 3.4162 -2.2829 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3641 -1.3174 0.1882 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6067 1.9293 -0.6041 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4152 3.4493 -2.1403 H 0 0 0 0 0 0 0 0 0 0 0 0
1 32 1 0 0 0 0
1 83 1 0 0 0 0
2 16 1 0 0 0 0
2 20 1 0 0 0 0
2 58 1 0 0 0 0
3 17 1 0 0 0 0
3 24 1 0 0 0 0
3 29 1 0 0 0 0
4 21 1 0 0 0 0
4 33 1 0 0 0 0
4 65 1 0 0 0 0
5 25 1 0 0 0 0
5 36 1 0 0 0 0
5 38 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
6 42 1 0 0 0 0
7 11 1 0 0 0 0
7 13 1 0 0 0 0
7 43 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
8 44 1 0 0 0 0
9 45 1 0 0 0 0
9 46 1 0 0 0 0
10 11 1 0 0 0 0
10 18 1 0 0 0 0
10 47 1 0 0 0 0
11 48 1 0 0 0 0
11 49 1 0 0 0 0
12 16 1 0 0 0 0
12 50 1 0 0 0 0
12 51 1 0 0 0 0
13 15 1 0 0 0 0
13 52 1 0 0 0 0
13 53 1 0 0 0 0
14 17 1 0 0 0 0
14 54 1 0 0 0 0
14 55 1 0 0 0 0
15 16 2 0 0 0 0
15 19 1 0 0 0 0
17 21 1 0 0 0 0
17 56 1 0 0 0 0
18 28 2 0 0 0 0
18 57 1 0 0 0 0
19 20 2 0 0 0 0
19 27 1 0 0 0 0
20 22 1 0 0 0 0
21 23 2 0 0 0 0
22 25 1 0 0 0 0
22 32 2 0 0 0 0
23 26 1 0 0 0 0
23 30 1 0 0 0 0
24 26 1 0 0 0 0
24 59 1 0 0 0 0
24 60 1 0 0 0 0
25 31 1 0 0 0 0
25 61 1 0 0 0 0
26 62 1 0 0 0 0
26 63 1 0 0 0 0
27 34 2 0 0 0 0
27 64 1 0 0 0 0
28 66 1 0 0 0 0
28 67 1 0 0 0 0
29 68 1 0 0 0 0
29 69 1 0 0 0 0
29 70 1 0 0 0 0
30 33 1 0 0 0 0
30 37 2 0 0 0 0
31 35 1 0 0 0 0
31 71 1 0 0 0 0
31 72 1 0 0 0 0
32 34 1 0 0 0 0
33 39 2 0 0 0 0
34 73 1 0 0 0 0
35 36 1 0 0 0 0
35 74 1 0 0 0 0
35 75 1 0 0 0 0
36 76 1 0 0 0 0
36 77 1 0 0 0 0
37 40 1 0 0 0 0
37 78 1 0 0 0 0
38 79 1 0 0 0 0
38 80 1 0 0 0 0
38 81 1 0 0 0 0
39 41 1 0 0 0 0
39 82 1 0 0 0 0
40 41 2 0 0 0 0
40 84 1 0 0 0 0
41 85 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6aS,8R,9R,10aS)-9-ethenyl-4-[(2R)-1-methylpyrrolidin-2-yl]-8-[[(1R)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]methyl]-6,6a,7,8,9,10,10a,11-octahydro-5H-benzo[b]carbazol-3-ol
4.2 InChl
InChI=1S/C36H44N4O/c1-4-21-16-22-18-28-26-11-12-33(41)34(31-10-7-14-39(31)2)36(26)38-30(28)19-23(22)17-24(21)20-32-35-27(13-15-40(32)3)25-8-5-6-9-29(25)37-35/h4-6,8-9,11-12,21-24,31-32,37-38,41H,1,7,10,13-20H2,2-3H3/t21-,22-,23-,24+,31+,32+/m0/s1
4.3 InChlKey
MVMFQKLCRKVQIZ-KDOIEXLGSA-N
4.4 Canonical SMILES
CN1CCC[C@@H]1C2=C(C=CC3=C2NC4=C3C[C@@H]5C[C@@H]([C@H](C[C@H]5C4)C[C@@H]6C7=C(CCN6C)C8=CC=CC=C8N7)C=C)O
4.5 lsomeric SMILES
-
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
