3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 61 0 1 0 0 0 0 0999 V2000
-3.6592 1.9013 0.1821 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7034 3.6865 0.2303 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6159 -1.7245 -0.3014 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9635 1.0265 -0.2931 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9448 -2.6680 0.5840 N 0 0 1 0 0 0 0 0 0 0 0 0
0.1381 1.4309 0.3873 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2386 -0.9696 0.5264 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9348 0.4244 0.4053 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8917 -2.0956 -0.2999 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7350 0.7086 -0.8767 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5039 -0.5218 -1.3801 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4496 -1.6136 -1.6413 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3634 -1.5319 1.9491 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1977 -0.6048 0.2488 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7427 -2.1635 1.9498 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5045 2.0338 -0.6574 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5442 -1.0452 -0.4086 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3185 -2.4492 0.1041 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3787 0.7850 0.2542 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6137 3.1049 0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1284 2.7800 0.2249 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2795 -1.4549 0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5632 -0.2854 0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7239 1.1420 -0.3784 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6330 1.3478 0.0727 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5463 -0.8984 -0.1207 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7215 0.4923 -0.1128 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9348 -2.0856 -1.6432 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7478 1.2480 0.8764 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5597 0.6234 1.2862 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1689 -2.8978 -0.4926 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0167 0.9400 -1.6816 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9899 -0.2847 -2.3353 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8919 -2.4509 -2.1969 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6386 -1.2313 -2.2738 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2587 -0.7705 2.7300 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3934 -2.3047 2.1391 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8096 -2.9771 2.6789 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4857 -1.4066 2.2293 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8329 2.4291 -1.6273 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0357 -2.7145 0.8916 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5219 -3.1559 -0.7109 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0085 3.3607 1.0255 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6644 4.0228 -0.5659 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1495 -2.5325 0.0741 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2787 -0.6883 0.7327 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8023 1.2732 -1.4637 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6544 1.5226 0.0563 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7877 2.4204 0.0628 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1751 -1.1969 -2.2352 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1029 -2.6292 -2.1020 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8110 -2.7394 -1.6232 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9304 0.3059 1.4030 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2506 1.9604 1.5425 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7092 1.6688 0.5697 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 24 1 0 0 0 0
2 21 2 0 0 0 0
3 26 1 0 0 0 0
3 28 1 0 0 0 0
4 27 1 0 0 0 0
4 29 1 0 0 0 0
5 9 1 0 0 0 0
5 15 1 0 0 0 0
5 18 1 0 0 0 0
6 8 1 0 0 0 0
6 19 1 0 0 0 0
6 21 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
8 10 1 0 0 0 0
8 30 1 0 0 0 0
9 12 1 0 0 0 0
9 31 1 0 0 0 0
10 11 1 0 0 0 0
10 16 1 0 0 0 0
10 32 1 0 0 0 0
11 12 1 0 0 0 0
11 17 1 0 0 0 0
11 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 15 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 19 1 0 0 0 0
14 22 2 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 20 1 0 0 0 0
16 40 1 0 0 0 0
17 18 1 0 0 0 0
17 23 2 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 25 2 0 0 0 0
20 21 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
22 26 1 0 0 0 0
22 45 1 0 0 0 0
23 24 1 0 0 0 0
23 46 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
25 27 1 0 0 0 0
25 49 1 0 0 0 0
26 27 2 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
28 52 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
29 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4aR,5aS,8aR,13aS,15aS,15bR)-10,11-dimethoxy-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/C23H26N2O4/c1-27-16-8-14-15(9-17(16)28-2)25-20(26)10-18-21-13-7-19-23(14,22(21)25)4-5-24(19)11-12(13)3-6-29-18/h3,8-9,13,18-19,21-22H,4-7,10-11H2,1-2H3/t13-,18-,19-,21-,22-,23+/m0/s1
4.3 InChlKey
RRKTZKIUPZVBMF-IBTVXLQLSA-N
4.4 Canonical SMILES
COC1=C(C=C2C(=C1)C34CCN5C3CC6C7C4N2C(=O)CC7OCC=C6C5)OC
4.5 lsomeric SMILES
COC1=C(C=C2C(=C1)[C@]34CCN5[C@H]3C[C@@H]6[C@@H]7[C@@H]4N2C(=O)C[C@@H]7OCC=C6C5)OC
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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 刺马前子 |
Aculeate Poisonnut |
Strychnos aculeata |
| 金樱子 |
fruit of Cherokee Rose |
Fructus Rosae laevigatae |
| 橘红 |
Citri Exocarpium Rubrum |
- |
| 吕宋果 |
Ignat Poisonnut Seed |
Strychnos ignatii |
| 马钱子 |
Nux Vomica |
Semen Strychni |
| 马钱子粉 |
Nux Vomica Powder |
Semen Strychni Pulveratum |
| 鸦胆子 |
Java Brucea Fruit |
Fructus Bruceae |
| 炙马钱子 |
Nux Vomica |
Semen Strychni Praeparata |
7. 相关靶点
8. 相关疾病
