3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 54 0 1 0 0 0 0 0999 V2000
-2.8186 2.0732 -1.9735 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0296 1.6013 1.3789 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3327 0.1804 -0.6186 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5087 -1.9936 0.6082 N 0 0 1 0 0 0 0 0 0 0 0 0
-1.2881 -0.5617 0.2840 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8199 0.1156 1.5488 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1270 0.0516 -0.8731 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4269 -2.0906 1.7402 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0173 -0.9140 2.6122 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2255 -0.3784 0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9939 1.5853 -0.9167 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7740 -2.9114 -0.4800 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4058 2.2532 0.4040 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3136 1.3620 1.6053 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9047 -1.1102 -0.9801 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4789 -3.2707 -1.2093 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2321 -2.1089 -1.9014 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9824 0.5250 0.8100 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2852 -0.8951 -1.1786 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3492 0.7147 0.5999 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0011 0.0060 -0.3961 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6921 3.4792 -2.1202 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0945 2.9502 0.9205 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2275 -0.6632 0.1047 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1907 -0.2049 -0.7541 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8601 -0.3412 -1.8562 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3115 -3.0364 2.2795 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4719 -1.9951 1.4170 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0777 -1.1074 3.1415 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7966 -0.6565 3.3351 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9527 1.8408 -1.1519 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5336 -2.5382 -1.1751 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1736 -3.8515 -0.0771 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4505 2.5852 0.3480 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8005 3.1515 0.5744 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7553 1.7267 2.5285 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7257 -4.0212 -1.9714 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2125 -3.7604 -0.5105 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4361 -1.5910 -2.5947 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9964 -2.5599 -2.5494 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5186 1.1068 1.6019 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8135 -1.4420 -1.9579 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6417 3.7849 -2.1644 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2153 4.0200 -1.3272 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1629 3.7583 -3.0677 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6698 3.5314 1.6463 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0899 3.3786 0.8461 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5988 3.0038 -0.0494 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0544 -1.7135 -0.1503 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1111 -0.5138 1.1828 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2504 -0.3987 -0.1767 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 22 1 0 0 0 0
2 20 1 0 0 0 0
2 23 1 0 0 0 0
3 21 1 0 0 0 0
3 24 1 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 12 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
6 9 1 0 0 0 0
6 14 2 0 0 0 0
7 11 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 9 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 15 1 0 0 0 0
10 18 2 0 0 0 0
11 13 1 0 0 0 0
11 31 1 0 0 0 0
12 16 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 14 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
15 17 1 0 0 0 0
15 19 2 0 0 0 0
16 17 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 20 1 0 0 0 0
18 41 1 0 0 0 0
19 21 1 0 0 0 0
19 42 1 0 0 0 0
20 21 2 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,17S)-4,5,17-trimethoxy-11-azatetracyclo[9.7.0.01,14.02,7]octadeca-2,4,6,14-tetraene
4.2 InChl
InChI=1S/C20H27NO3/c1-22-16-7-6-15-8-10-21-9-4-5-14-11-18(23-2)19(24-3)12-17(14)20(15,21)13-16/h6,11-12,16H,4-5,7-10,13H2,1-3H3/t16-,20-/m0/s1
4.3 InChlKey
VFNBFPRWBICVGZ-JXFKEZNVSA-N
4.4 Canonical SMILES
COC1CC=C2CCN3C2(C1)C4=CC(=C(C=C4CCC3)OC)OC
4.5 lsomeric SMILES
CO[C@H]1CC=C2CCN3[C@]2(C1)C4=CC(=C(C=C4CCC3)OC)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 |
| 淫羊藿 |
Epimrdii Herba |
- |
7. 相关靶点
8. 相关疾病
