3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 51 0 1 0 0 0 0 0999 V2000
4.8880 -1.2855 0.2174 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4522 2.0516 0.5185 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7154 -0.2939 -0.2678 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2642 1.0258 -0.3757 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6370 -1.3692 -0.1683 N 0 0 2 0 0 0 0 0 0 0 0 0
-0.0459 -0.1603 0.3545 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5930 1.0664 -0.3423 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0565 -2.5952 0.2359 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5620 -0.1884 0.1704 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0398 -1.4023 0.2797 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4286 -2.6407 -0.4315 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2171 -1.3835 -0.1829 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1021 1.0477 -0.3328 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7952 -0.1435 -0.0673 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3411 0.9533 0.4229 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6107 -1.4019 -0.3426 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1966 -0.1444 -0.0715 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8192 2.2125 -0.6376 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7290 0.9227 0.2749 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3629 -0.2522 -0.1148 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9018 1.0223 -0.3656 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2136 2.1989 -0.6516 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2188 -1.5107 1.5850 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9158 2.2486 1.8526 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2321 0.0218 -1.5593 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1289 -0.0937 1.4392 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2645 1.9866 0.1557 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2618 1.1206 -1.3885 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1558 -2.6499 1.3284 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5065 -3.4802 -0.0853 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5316 -2.2525 -0.2088 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0917 -1.5527 1.3657 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9773 -3.5085 -0.0462 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3153 -2.7712 -1.5153 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8716 1.8793 0.7448 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1101 -2.3219 -0.6385 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2935 3.1367 -0.8638 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7502 3.1144 -0.8859 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5774 1.9195 -0.5977 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6811 -2.4983 1.6667 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3271 -1.4905 2.2184 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9372 -0.7609 1.9309 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0713 2.3246 2.5448 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5778 1.4311 2.1555 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4796 3.1850 1.8847 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8609 -0.6886 -2.3047 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9595 1.0429 -1.8443 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3223 -0.0507 -1.5192 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 23 1 0 0 0 0
2 19 1 0 0 0 0
2 24 1 0 0 0 0
3 20 1 0 0 0 0
3 25 1 0 0 0 0
4 21 1 0 0 0 0
4 39 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 26 1 0 0 0 0
7 13 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 11 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 12 1 0 0 0 0
9 15 2 0 0 0 0
10 14 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 12 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 16 2 0 0 0 0
13 14 2 0 0 0 0
13 18 1 0 0 0 0
14 17 1 0 0 0 0
15 19 1 0 0 0 0
15 35 1 0 0 0 0
16 20 1 0 0 0 0
16 36 1 0 0 0 0
17 21 2 0 0 0 0
18 22 2 0 0 0 0
18 37 1 0 0 0 0
19 20 2 0 0 0 0
21 22 1 0 0 0 0
22 38 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(13aS)-2,3,9-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-10-ol
4.2 InChl
InChI=1S/C20H23NO4/c1-23-18-9-13-6-7-21-11-15-12(4-5-17(22)20(15)25-3)8-16(21)14(13)10-19(18)24-2/h4-5,9-10,16,22H,6-8,11H2,1-3H3/t16-/m0/s1
4.3 InChlKey
DIHXHTWYVOYYDC-INIZCTEOSA-N
4.4 Canonical SMILES
COC1=C(C=C2C3CC4=C(CN3CCC2=C1)C(=C(C=C4)O)OC)OC
4.5 lsomeric SMILES
COC1=C(C=C2[C@@H]3CC4=C(CN3CCC2=C1)C(=C(C=C4)O)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 |
| 番荔枝 |
Custard Apple |
Annona squamosa |
| 炮弹果 |
Calabash-tree |
Crescentia cujete |
7. 相关靶点
8. 相关疾病
