3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 58 0 0 0 0 0 0 0999 V2000
-8.7231 0.6157 -0.2305 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-5.0968 -3.2060 0.4233 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2810 2.1596 -0.9944 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1623 -0.7318 -1.7009 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7620 0.2189 0.2620 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6609 0.5536 0.2035 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2450 -0.9131 1.0541 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9900 -2.1543 0.2043 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1377 -2.4661 -0.7398 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1952 0.2724 0.0715 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0094 -0.8820 0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4680 -2.2676 -0.0565 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9275 1.1909 -0.3230 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4750 1.0379 -0.1688 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8367 1.5249 0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4070 -0.7681 -0.0767 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1944 1.6023 0.9143 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2267 1.6297 -0.0811 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0111 0.4848 -0.1238 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2274 0.3132 -1.1288 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5745 1.4412 1.0382 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2809 0.7161 0.0787 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6074 0.1522 -1.0047 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5376 2.3834 1.9563 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4822 -0.1422 -0.6747 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9246 -0.1271 -0.3131 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4436 -1.1138 0.4991 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7029 0.8955 -0.8170 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8001 -1.0772 0.8221 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6011 -2.2208 1.0445 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0593 0.9322 -0.4938 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6080 -0.0542 0.3256 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3158 -0.6346 1.5587 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9530 -1.1279 1.8652 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0721 -2.0471 -0.3813 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8256 -3.0038 0.8786 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0966 -1.8352 -1.6360 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0720 -3.5000 -1.0971 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2860 2.4552 0.1236 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0280 -1.6600 -0.1343 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6813 2.6171 -0.1027 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2880 -0.1278 -1.9784 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1027 1.8787 1.8825 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0679 -0.4230 -1.7938 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2442 1.7434 2.4941 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0805 3.2185 1.5013 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1451 2.8112 2.6987 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0939 0.9919 1.0134 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2822 1.6664 -1.4560 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2440 -1.8373 1.4596 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1944 -2.9362 1.6244 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8285 -1.8220 1.7099 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1260 -2.7799 0.2317 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6884 1.7286 -0.8805 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6641 -0.0254 0.5771 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 12 2 0 0 0 0
3 13 2 0 0 0 0
4 25 2 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 13 1 0 0 0 0
6 22 1 0 0 0 0
6 25 1 0 0 0 0
6 48 1 0 0 0 0
7 8 1 0 0 0 0
7 33 1 0 0 0 0
7 34 1 0 0 0 0
8 9 1 0 0 0 0
8 35 1 0 0 0 0
8 36 1 0 0 0 0
9 12 1 0 0 0 0
9 37 1 0 0 0 0
9 38 1 0 0 0 0
10 11 2 0 0 0 0
10 15 1 0 0 0 0
11 12 1 0 0 0 0
11 16 1 0 0 0 0
13 14 1 0 0 0 0
14 17 2 0 0 0 0
14 20 1 0 0 0 0
15 18 2 0 0 0 0
15 39 1 0 0 0 0
16 19 2 0 0 0 0
16 40 1 0 0 0 0
17 21 1 0 0 0 0
17 24 1 0 0 0 0
18 19 1 0 0 0 0
18 41 1 0 0 0 0
20 23 2 0 0 0 0
20 42 1 0 0 0 0
21 22 2 0 0 0 0
21 43 1 0 0 0 0
22 23 1 0 0 0 0
23 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
26 28 2 0 0 0 0
27 29 2 0 0 0 0
27 30 1 0 0 0 0
28 31 1 0 0 0 0
28 49 1 0 0 0 0
29 32 1 0 0 0 0
29 50 1 0 0 0 0
30 51 1 0 0 0 0
30 52 1 0 0 0 0
30 53 1 0 0 0 0
31 32 2 0 0 0 0
31 54 1 0 0 0 0
32 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[4-(7-chloro-5-oxo-3,4-dihydro-2H-1-benzazepine-1-carbonyl)-3-methylphenyl]-2-methylbenzamide
4.2 InChl
InChI=1S/C26H23ClN2O3/c1-16-6-3-4-7-20(16)25(31)28-19-10-11-21(17(2)14-19)26(32)29-13-5-8-24(30)22-15-18(27)9-12-23(22)29/h3-4,6-7,9-12,14-15H,5,8,13H2,1-2H3,(H,28,31)
4.3 InChlKey
VENGMROMZOKURN-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=CC=C1C(=O)NC2=CC(=C(C=C2)C(=O)N3CCCC(=O)C4=C3C=CC(=C4)Cl)C
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
