3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 36 0 0 0 0 0 0 0999 V2000
-0.9631 2.4767 -0.3811 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6341 2.7268 0.2647 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0545 0.3265 -0.0868 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3586 0.7684 0.2859 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5878 0.7232 0.8613 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2518 -1.0842 -0.2824 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3154 0.7620 -0.1556 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3645 -2.0593 0.5226 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3172 0.2390 0.6853 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1894 -1.7390 1.6895 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0538 -0.7218 1.7606 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0830 -1.5063 -1.3407 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6738 1.7496 -1.0947 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1091 -3.4204 0.2746 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6330 0.7274 0.5810 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1135 1.2780 -0.1273 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3137 -2.8599 -1.5838 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9861 2.2121 -1.1968 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7195 -3.8177 -0.7736 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9664 1.7022 -0.3571 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5289 1.5167 0.4544 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1084 -2.4116 2.5402 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6426 -0.6060 2.6677 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5518 -0.7776 -1.9990 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9469 2.1468 -1.7990 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5572 -4.1900 0.9007 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4162 0.3509 1.2367 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9566 -3.1627 -2.4049 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2402 2.9658 -1.9362 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9001 -4.8732 -0.9540 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9882 2.0622 -0.4287 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4177 -0.2135 0.5350 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4814 -0.2747 1.0092 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5075 1.1190 1.0243 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 21 2 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
3 16 1 0 0 0 0
4 16 1 0 0 0 0
4 21 1 0 0 0 0
4 32 1 0 0 0 0
5 21 1 0 0 0 0
5 33 1 0 0 0 0
5 34 1 0 0 0 0
6 8 1 0 0 0 0
6 12 2 0 0 0 0
7 9 1 0 0 0 0
7 13 2 0 0 0 0
8 10 1 0 0 0 0
8 14 2 0 0 0 0
9 11 1 0 0 0 0
9 15 2 0 0 0 0
10 11 2 0 0 0 0
10 22 1 0 0 0 0
11 23 1 0 0 0 0
12 17 1 0 0 0 0
12 24 1 0 0 0 0
13 18 1 0 0 0 0
13 25 1 0 0 0 0
14 19 1 0 0 0 0
14 26 1 0 0 0 0
15 20 1 0 0 0 0
15 27 1 0 0 0 0
17 19 2 0 0 0 0
17 28 1 0 0 0 0
18 20 2 0 0 0 0
18 29 1 0 0 0 0
19 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
N-carbamoylbenzo[b][1]benzazepine-11-carboxamide
4.2 InChl
InChI=1S/C16H13N3O2/c17-15(20)18-16(21)19-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)19/h1-10H,(H3,17,18,20,21)
4.3 InChlKey
CGYQIRGCBFIMCX-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C=CC3=CC=CC=C3N2C(=O)NC(=O)N
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
7. 相关靶点
8. 相关疾病
