3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 33 0 1 0 0 0 0 0999 V2000
-0.1174 4.7734 -0.7067 Br 0 0 0 0 0 0 0 0 0 0 0 0
-1.1789 -1.3222 2.3614 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.1526 -2.9562 -1.7869 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0100 -2.7290 0.6852 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5243 -0.5035 0.8443 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3241 -1.6683 -0.8530 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6110 0.6943 -0.2031 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1767 -0.5488 -0.4566 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8316 0.6724 0.4898 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6469 -0.5278 -0.2068 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7477 -1.7603 -1.1242 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0458 1.9254 -0.5746 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4556 -1.7316 0.2195 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4110 1.8853 0.8913 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6596 3.1234 -0.2111 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8321 3.1037 0.5364 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1818 -0.8609 1.0332 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4782 -0.1602 -1.2600 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5634 -0.8258 1.2222 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8598 -0.1252 -1.0707 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4024 -0.4581 0.1703 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0900 -0.9344 -1.7586 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1955 -0.4217 1.6039 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8805 1.9692 -1.1385 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3400 1.8936 1.4576 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3160 4.0274 0.8433 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0704 0.0919 -2.2354 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0024 -1.0824 2.1831 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5131 0.1590 -1.8904 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4781 -0.4313 0.3173 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1024 -2.8756 -1.9808 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
2 17 1 0 0 0 0
3 11 1 0 0 0 0
3 31 1 0 0 0 0
4 13 2 0 0 0 0
5 9 1 0 0 0 0
5 13 1 0 0 0 0
5 23 1 0 0 0 0
6 8 2 0 0 0 0
6 11 1 0 0 0 0
7 8 1 0 0 0 0
7 9 2 0 0 0 0
7 12 1 0 0 0 0
8 10 1 0 0 0 0
9 14 1 0 0 0 0
10 17 1 0 0 0 0
10 18 2 0 0 0 0
11 13 1 0 0 0 0
11 22 1 0 0 0 0
12 15 2 0 0 0 0
12 24 1 0 0 0 0
14 16 2 0 0 0 0
14 25 1 0 0 0 0
15 16 1 0 0 0 0
16 26 1 0 0 0 0
17 19 2 0 0 0 0
18 20 1 0 0 0 0
18 27 1 0 0 0 0
19 21 1 0 0 0 0
19 28 1 0 0 0 0
20 21 2 0 0 0 0
20 29 1 0 0 0 0
21 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-bromo-5-(2-chlorophenyl)-3-hydroxy-1,3-dihydro-1,4-benzodiazepin-2-one
4.2 InChl
InChI=1S/C15H10BrClN2O2/c16-8-5-6-12-10(7-8)13(19-15(21)14(20)18-12)9-3-1-2-4-11(9)17/h1-7,15,21H,(H,18,20)
4.3 InChlKey
KRJKJUWAZOWXNV-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C(=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Br)O)Cl
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
