3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 33 0 0 0 0 0 0 0999 V2000
3.3137 1.7809 -0.2939 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6852 -1.0106 -0.1768 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6365 2.7220 -0.2251 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1856 0.6016 -0.0877 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4109 -2.6827 -0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0679 -0.7458 -0.0343 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1146 -1.4504 0.0507 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5578 0.7974 -0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1564 -0.4735 0.0498 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3130 -1.3402 -0.0597 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8659 1.5246 -0.1776 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4422 -0.4220 -0.1517 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0314 -2.8502 0.1138 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2427 0.9128 -0.2069 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3297 1.9709 -0.0594 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5637 -0.5607 0.1159 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2559 -3.3920 0.0838 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7211 1.8529 0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3314 0.6067 0.0943 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7578 2.1582 0.9941 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9089 -3.4825 0.1821 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8741 2.9529 -0.1262 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0550 -1.5276 0.1836 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3911 -4.4690 0.1293 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3338 2.7507 -0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4146 0.5381 0.1455 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5714 -1.9752 -0.1248 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5899 2.8589 0.8758 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1240 1.2950 1.5607 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9671 2.6673 1.5564 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 20 1 0 0 0 0
2 12 1 0 0 0 0
2 27 1 0 0 0 0
3 11 2 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
4 11 1 0 0 0 0
5 10 2 0 0 0 0
5 17 1 0 0 0 0
6 7 2 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 9 1 0 0 0 0
8 15 2 0 0 0 0
9 16 2 0 0 0 0
10 12 1 0 0 0 0
11 14 1 0 0 0 0
12 14 2 0 0 0 0
13 17 2 0 0 0 0
13 21 1 0 0 0 0
15 18 1 0 0 0 0
15 22 1 0 0 0 0
16 19 1 0 0 0 0
16 23 1 0 0 0 0
17 24 1 0 0 0 0
18 19 2 0 0 0 0
18 25 1 0 0 0 0
19 26 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
4. 国际命名与标识
4.1 IUPAC Name
4-hydroxy-3-methoxy-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-2-one
4.2 InChl
InChI=1S/C15H10N2O3/c1-20-14-13(18)11-12-9(6-7-16-11)8-4-2-3-5-10(8)17(12)15(14)19/h2-7,18H,1H3
4.3 InChlKey
HJFNTSGIQCFHGP-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C2=NC=CC3=C2N(C1=O)C4=CC=CC=C34)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 |
| 苦树皮 |
Indian Quassiawood Bark |
Picrasma quassioides [Syn. Picrasma ailanthoides] |
7. 相关靶点
8. 相关疾病
