3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 47 0 1 0 0 0 0 0999 V2000
-4.9983 -1.3883 -0.6099 Br 0 0 0 0 0 0 0 0 0 0 0 0
-0.4522 -3.9347 -2.8855 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.2900 1.8168 2.6477 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9450 -0.1957 3.9735 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2682 0.9958 1.0955 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2320 -1.4728 2.2652 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5573 0.3764 -0.2097 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5062 -1.1378 -0.1383 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3472 1.0349 2.0590 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7831 0.9639 -0.9064 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8120 -1.9176 0.9890 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4771 -0.2507 2.8267 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0049 1.4152 1.5203 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1198 -1.7961 -1.3327 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7079 -3.3228 0.8820 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6344 2.0477 -1.7651 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0379 0.4099 -0.6767 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0252 -3.1826 -1.4148 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1110 1.3663 0.5579 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3193 -3.9494 -0.3013 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7538 2.5839 -2.4018 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1572 0.9461 -1.3131 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0152 2.0331 -2.1757 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8878 0.2158 0.4530 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3773 2.4715 -0.2457 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9392 0.1702 -0.4624 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4286 2.4259 -1.1612 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2096 1.2753 -1.2695 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2807 0.6418 -0.8637 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1310 1.8230 2.7910 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3033 1.2989 1.6084 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1131 -1.2004 -2.2152 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4014 -2.2332 2.9212 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9357 -3.9574 1.7379 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6582 2.4882 -1.9478 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1809 -0.4335 -0.0085 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2550 -5.0336 -0.3330 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6434 3.4308 -3.0728 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1397 0.5181 -1.1365 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8868 2.4508 -2.6709 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6720 -0.6424 1.0854 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7734 3.3718 -0.1697 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6385 3.2862 -1.7901 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0249 1.2561 -1.9881 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
2 18 1 0 0 0 0
3 13 2 0 0 0 0
4 12 2 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 13 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
6 33 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 29 1 0 0 0 0
8 11 2 0 0 0 0
8 14 1 0 0 0 0
9 12 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 16 2 0 0 0 0
10 17 1 0 0 0 0
11 15 1 0 0 0 0
13 19 1 0 0 0 0
14 18 2 0 0 0 0
14 32 1 0 0 0 0
15 20 2 0 0 0 0
15 34 1 0 0 0 0
16 21 1 0 0 0 0
16 35 1 0 0 0 0
17 22 2 0 0 0 0
17 36 1 0 0 0 0
18 20 1 0 0 0 0
19 24 2 0 0 0 0
19 25 1 0 0 0 0
20 37 1 0 0 0 0
21 23 2 0 0 0 0
21 38 1 0 0 0 0
22 23 1 0 0 0 0
22 39 1 0 0 0 0
23 40 1 0 0 0 0
24 26 1 0 0 0 0
24 41 1 0 0 0 0
25 27 2 0 0 0 0
25 42 1 0 0 0 0
26 28 2 0 0 0 0
27 28 1 0 0 0 0
27 43 1 0 0 0 0
28 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5S)-4-(3-bromobenzoyl)-7-chloro-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
4.2 InChl
InChI=1S/C22H16BrClN2O2/c23-16-8-4-7-15(11-16)22(28)26-13-20(27)25-19-10-9-17(24)12-18(19)21(26)14-5-2-1-3-6-14/h1-12,21H,13H2,(H,25,27)/t21-/m0/s1
4.3 InChlKey
JXOMJAHFOPKVOF-NRFANRHFSA-N
4.4 Canonical SMILES
C1C(=O)NC2=C(C=C(C=C2)Cl)[C@@H](N1C(=O)C3=CC(=CC=C3)Br)C4=CC=CC=C4
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
