3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 41 0 0 0 0 0 0 0999 V2000
-0.0314 2.5966 0.0174 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7231 2.9220 0.0847 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3389 -2.2639 0.0940 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5565 1.1351 -0.1064 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0678 -2.9184 0.0334 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1711 -0.8577 0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2303 0.1676 0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8772 -2.1894 0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1430 -0.2502 -0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5329 -0.6884 0.0588 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4529 -1.6544 -0.0462 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4274 -2.6238 -0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8012 1.4693 0.0293 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1459 -2.0338 0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0883 0.5709 0.0802 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2044 1.6583 0.0652 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2164 0.6632 -0.0507 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7938 -2.0649 -0.0821 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5420 0.2269 -0.0865 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8297 -1.1324 -0.1021 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3637 3.1216 1.2819 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9994 3.5246 -1.1762 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8867 0.6212 -0.1432 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6533 -3.6861 -0.0390 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1209 -3.9297 0.0284 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1621 0.7173 0.1082 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0725 1.7345 -0.0761 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0469 -3.1236 -0.0950 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8350 -1.5386 -0.1296 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7166 2.3346 1.9564 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4764 3.6493 1.7438 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1748 3.8369 1.1201 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0867 3.6062 -1.7750 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3902 4.5301 -0.9975 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7543 2.9478 -1.7198 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0744 0.0543 -1.0613 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1204 0.0432 0.7574 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5647 1.4809 -0.1551 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 21 1 0 0 0 0
2 16 1 0 0 0 0
2 22 1 0 0 0 0
3 14 2 0 0 0 0
4 19 1 0 0 0 0
4 23 1 0 0 0 0
5 8 1 0 0 0 0
5 14 1 0 0 0 0
5 25 1 0 0 0 0
6 7 1 0 0 0 0
6 8 2 0 0 0 0
6 10 1 0 0 0 0
7 9 2 0 0 0 0
7 13 1 0 0 0 0
8 12 1 0 0 0 0
9 11 1 0 0 0 0
9 17 1 0 0 0 0
10 14 1 0 0 0 0
10 15 2 0 0 0 0
11 12 2 0 0 0 0
11 18 1 0 0 0 0
12 24 1 0 0 0 0
13 16 2 0 0 0 0
15 16 1 0 0 0 0
15 26 1 0 0 0 0
17 19 2 0 0 0 0
17 27 1 0 0 0 0
18 20 2 0 0 0 0
18 28 1 0 0 0 0
19 20 1 0 0 0 0
20 29 1 0 0 0 0
21 30 1 0 0 0 0
21 31 1 0 0 0 0
21 32 1 0 0 0 0
22 33 1 0 0 0 0
22 34 1 0 0 0 0
22 35 1 0 0 0 0
23 36 1 0 0 0 0
23 37 1 0 0 0 0
23 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4,14,15-trimethoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,5,7,9(16),12,14-heptaen-11-one
4.2 InChl
InChI=1S/C18H15NO4/c1-21-10-5-4-9-6-13-15-12(18(20)19-13)8-14(22-2)17(23-3)16(15)11(9)7-10/h4-8H,1-3H3,(H,19,20)
4.3 InChlKey
OQKGOEOSXXHWFQ-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC2=C3C4=C(C=C2C=C1)NC(=O)C4=CC(=C3OC)OC
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 |
| 番荔枝 |
Custard Apple |
Annona squamosa |
7. 相关靶点
8. 相关疾病
