3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 47 0 1 0 0 0 0 0999 V2000
0.1227 -2.9455 0.3520 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1347 -3.7419 0.2015 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4573 -0.9265 -0.3289 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7308 1.7134 0.4847 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4986 2.6510 0.0546 N 0 0 2 0 0 0 0 0 0 0 0 0
-1.2890 1.8282 -0.2051 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5505 0.3199 -0.0949 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1385 2.1950 0.7605 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8778 -0.1741 -0.1822 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4443 -0.5649 0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6205 2.1635 -0.7627 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0401 0.7733 -0.2970 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0856 1.3485 0.4901 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9250 -0.0066 0.1251 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7550 -1.9201 0.1438 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1273 -1.5472 -0.0913 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0508 -2.3886 0.0732 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2768 4.0712 -0.2391 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3643 1.9112 0.6253 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0875 -0.7422 -0.1637 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3587 -0.1715 -0.0453 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4977 1.1508 0.3586 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7505 -4.0878 0.3710 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9246 -0.9093 -1.6760 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9564 2.0020 -1.2404 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4392 2.0476 1.8063 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1382 3.2478 0.6399 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3508 2.1474 -1.8277 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4903 2.8247 -0.6607 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7782 0.3735 -1.0027 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5230 0.8441 0.6861 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1383 -1.9388 -0.1334 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9251 4.2315 -1.2646 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5578 4.5169 0.4541 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2032 4.6420 -0.1036 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4737 2.9495 0.9296 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0285 -1.7727 -0.5030 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6312 -4.6054 1.3297 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4557 -4.7698 -0.4349 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4014 1.0346 0.2954 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8239 -1.5285 -1.7345 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1802 0.1089 -1.9861 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1680 -1.3270 -2.3478 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 17 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 22 1 0 0 0 0
4 40 1 0 0 0 0
5 6 1 0 0 0 0
5 11 1 0 0 0 0
5 18 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 25 1 0 0 0 0
7 9 1 0 0 0 0
7 10 2 0 0 0 0
8 13 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 12 1 0 0 0 0
9 16 2 0 0 0 0
10 14 1 0 0 0 0
10 15 1 0 0 0 0
11 12 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 14 1 0 0 0 0
13 19 2 0 0 0 0
14 20 2 0 0 0 0
15 17 2 0 0 0 0
16 17 1 0 0 0 0
16 32 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
19 22 1 0 0 0 0
19 36 1 0 0 0 0
20 21 1 0 0 0 0
20 37 1 0 0 0 0
21 22 2 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(12S)-17-methoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaen-16-ol
4.2 InChl
InChI=1S/C19H19NO4/c1-20-4-3-10-7-16-19(24-9-23-16)18-12-8-15(22-2)14(21)6-11(12)5-13(20)17(10)18/h6-8,13,21H,3-5,9H2,1-2H3/t13-/m0/s1
4.3 InChlKey
MPWZJVCAMFAIGV-ZDUSSCGKSA-N
4.4 Canonical SMILES
CN1CCC2=CC3=C(C4=C2C1CC5=CC(=C(C=C54)OC)O)OCO3
4.5 lsomeric SMILES
CN1CCC2=CC3=C(C4=C2[C@@H]1CC5=CC(=C(C=C54)OC)O)OCO3
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 |
| 地不容 |
Delavay Stephania |
Stephania delavayi [Syn. Stephania epigaea ] |
| 黑化无根藤 |
Blackflower Cassytha |
Cassytha melantha |
| 无毛无根藤 |
Glabrous Cassytha |
Cassytha glabella |
| 无叶藤 |
Filiform Cassytha |
Cassytha filiformis |
| 圆滑番荔枝 |
Glabrous Custardapple |
Annona glabra |
7. 相关靶点
8. 相关疾病
