3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 34 0 0 0 0 0 0 0999 V2000
-0.5391 -3.1012 -0.0988 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0293 1.3483 0.2876 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2663 -1.4114 0.1697 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8396 -1.2711 -0.0684 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9384 0.0998 -0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8649 0.9961 0.0745 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4864 0.3997 0.1011 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2785 0.4467 -0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6387 -1.0166 0.0423 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5832 -1.8816 -0.0462 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0953 -1.8147 -0.1434 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0052 -0.7746 -0.1321 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2228 2.3506 0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6558 1.1698 0.1833 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6066 1.8123 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8991 -1.6203 0.0651 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5657 2.7494 0.0868 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9168 0.5639 0.2056 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0375 -0.8234 0.1470 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6095 1.7784 -0.9415 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2444 -2.8846 -0.1984 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0798 -0.8868 -0.1800 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4635 3.1254 0.1881 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6061 2.2548 0.2324 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6401 2.1435 -0.0239 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9958 -2.7018 0.0194 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8077 3.8089 0.1256 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1576 -2.3766 0.1201 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9255 0.9188 -1.5411 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4888 2.3861 -0.7114 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8997 2.3904 -1.5072 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 2 0 0 0 0
2 18 1 0 0 0 0
2 20 1 0 0 0 0
3 19 1 0 0 0 0
3 28 1 0 0 0 0
4 5 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
5 6 1 0 0 0 0
5 8 2 0 0 0 0
6 7 1 0 0 0 0
6 13 2 0 0 0 0
7 9 1 0 0 0 0
7 14 2 0 0 0 0
8 12 1 0 0 0 0
8 15 1 0 0 0 0
9 10 1 0 0 0 0
9 16 2 0 0 0 0
11 12 2 0 0 0 0
11 21 1 0 0 0 0
12 22 1 0 0 0 0
13 17 1 0 0 0 0
13 23 1 0 0 0 0
14 18 1 0 0 0 0
14 24 1 0 0 0 0
15 17 2 0 0 0 0
15 25 1 0 0 0 0
16 19 1 0 0 0 0
16 26 1 0 0 0 0
17 27 1 0 0 0 0
18 19 2 0 0 0 0
20 29 1 0 0 0 0
20 30 1 0 0 0 0
20 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-hydroxy-4-methoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,10,12(16),13-heptaen-8-one
4.2 InChl
InChI=1S/C16H11NO3/c1-20-14-8-11-10-4-2-3-9-5-6-17(15(9)10)16(19)12(11)7-13(14)18/h2-8,18H,1H3
4.3 InChlKey
LAKWSSVAGFQTAY-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C2C(=C1)C3=CC=CC4=C3N(C2=O)C=C4)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 |
| 日本文殊兰 |
Japanese Crinum |
Crinum asiaticum var. japonicum |
7. 相关靶点
8. 相关疾病
