3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 54 0 1 0 0 0 0 0999 V2000
-3.1003 1.8075 0.3622 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2124 3.7107 0.3760 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2523 -1.5313 -0.6253 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2522 -2.7269 0.4221 N 0 0 1 0 0 0 0 0 0 0 0 0
0.7130 1.4345 0.4103 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4053 -0.9800 0.4126 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3316 0.3983 0.4018 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2466 -2.0715 -0.4595 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1836 0.7373 -0.8326 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9371 -0.4816 -1.3851 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8641 -1.5247 -1.7488 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3459 -1.6315 1.8011 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8206 -0.5578 0.1098 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0154 -2.3010 1.8091 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9799 2.0240 -0.5057 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9280 -1.0928 -0.4136 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6473 -2.5185 0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9648 0.8337 0.1955 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0939 3.0761 0.2203 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4053 2.7828 0.3414 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9512 -0.3902 0.0967 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9173 -1.3636 -0.1650 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1635 1.0537 -0.2084 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1964 1.4422 0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1616 -0.7608 -0.3564 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3000 0.6312 -0.2683 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9301 0.5250 1.3138 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4899 -2.8394 -0.7258 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5005 1.0380 -1.6452 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4626 -0.2007 -2.3069 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3034 -2.3389 -2.3401 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0864 -1.0814 -2.3835 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4581 -0.9166 2.6238 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1291 -2.3926 1.9171 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0350 -3.1592 2.4882 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7678 -1.5840 2.1597 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3526 2.4683 -1.4377 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3290 -2.8518 0.7965 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8607 -3.1796 -0.8467 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4604 3.2597 1.2384 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1898 4.0269 -0.3196 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6303 -0.8561 0.8052 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8174 -2.4430 -0.2173 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2835 1.2486 -1.2802 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0879 1.3803 0.2799 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3294 2.5161 0.0571 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2711 1.0969 -0.4185 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0286 -0.9543 -0.7274 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 23 1 0 0 0 0
2 20 2 0 0 0 0
3 25 1 0 0 0 0
3 48 1 0 0 0 0
4 8 1 0 0 0 0
4 14 1 0 0 0 0
4 17 1 0 0 0 0
5 7 1 0 0 0 0
5 18 1 0 0 0 0
5 20 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
7 9 1 0 0 0 0
7 27 1 0 0 0 0
8 11 1 0 0 0 0
8 28 1 0 0 0 0
9 10 1 0 0 0 0
9 15 1 0 0 0 0
9 29 1 0 0 0 0
10 11 1 0 0 0 0
10 16 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 14 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 18 2 0 0 0 0
13 22 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 19 1 0 0 0 0
15 37 1 0 0 0 0
16 17 1 0 0 0 0
16 21 2 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 24 1 0 0 0 0
19 20 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
21 23 1 0 0 0 0
21 42 1 0 0 0 0
22 25 2 0 0 0 0
22 43 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
24 26 2 0 0 0 0
24 46 1 0 0 0 0
25 26 1 0 0 0 0
26 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4aR,5aS,8aR,13aS,15aS,15bR)-10-hydroxy-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one
4.2 InChl
InChI=1S/C21H22N2O3/c24-12-1-2-15-14(7-12)21-4-5-22-10-11-3-6-26-16-9-18(25)23(15)20(21)19(16)13(11)8-17(21)22/h1-3,7,13,16-17,19-20,24H,4-6,8-10H2/t13-,16-,17-,19-,20-,21+/m0/s1
4.3 InChlKey
LTUSPDUPSHDPTN-FVWCLLPLSA-N
4.4 Canonical SMILES
C1CN2CC3=CCO[C@H]4CC(=O)N5[C@H]6[C@H]4[C@H]3C[C@H]2[C@@]61C7=C5C=CC(=C7)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
