3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 39 0 0 0 0 0 0 0999 V2000
-2.2368 -2.4290 -0.2035 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2161 -4.1359 -0.2163 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9564 -1.3511 -0.0034 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5382 1.1823 0.1024 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2735 1.7812 0.0691 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6030 -0.0335 -0.0413 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7552 -0.4676 -0.0922 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9082 1.3398 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8158 0.5012 -0.0828 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6234 -0.9998 -0.0516 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4858 1.8734 -0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1442 2.2676 0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9936 -1.8637 -0.1505 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0216 -0.5633 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3539 -2.3687 -0.1097 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3464 0.8951 0.0634 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0405 -2.7984 -0.1592 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1987 0.1823 -0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4957 2.8531 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5653 3.2114 0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1932 1.1640 -0.1180 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8408 2.5021 -0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8547 -2.7426 1.0407 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0647 3.3348 0.0717 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1620 -3.0954 -0.1164 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5987 -0.8090 -0.2565 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2394 3.9103 0.0346 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1701 3.7041 -0.7639 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6428 3.3977 0.1643 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1244 3.6367 1.0369 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2398 0.8789 -0.1728 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6070 3.2712 -0.0526 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6251 -4.6240 -0.2118 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7260 -1.9435 1.7784 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4345 -3.6713 1.4395 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9236 -2.8996 0.8698 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 23 1 0 0 0 0
2 17 1 0 0 0 0
2 33 1 0 0 0 0
3 14 2 0 0 0 0
4 16 2 0 0 0 0
5 8 1 0 0 0 0
5 16 1 0 0 0 0
5 20 1 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
8 12 2 0 0 0 0
9 11 1 0 0 0 0
9 18 2 0 0 0 0
10 14 1 0 0 0 0
10 15 2 0 0 0 0
11 12 1 0 0 0 0
11 19 2 0 0 0 0
12 24 1 0 0 0 0
13 17 2 0 0 0 0
14 16 1 0 0 0 0
15 17 1 0 0 0 0
15 25 1 0 0 0 0
18 21 1 0 0 0 0
18 26 1 0 0 0 0
19 22 1 0 0 0 0
19 27 1 0 0 0 0
20 28 1 0 0 0 0
20 29 1 0 0 0 0
20 30 1 0 0 0 0
21 22 2 0 0 0 0
21 31 1 0 0 0 0
22 32 1 0 0 0 0
23 34 1 0 0 0 0
23 35 1 0 0 0 0
23 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
15-hydroxy-16-methoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaene-11,12-dione
4.2 InChl
InChI=1S/C18H13NO4/c1-19-12-7-9-5-3-4-6-10(9)15-14(12)11(16(21)18(19)22)8-13(20)17(15)23-2/h3-8,20H,1-2H3
4.3 InChlKey
JGDZUWXHWYXMSD-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C2=CC3=CC=CC=C3C4=C2C(=CC(=C4OC)O)C(=O)C1=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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 智利马兜铃 |
Aristolochia chilensis |
Aristolochia chilensis |
7. 相关靶点
8. 相关疾病
