3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 1 0 0 0 0 0999 V2000
-1.8434 -5.8879 -0.5087 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.2458 2.3303 -2.5137 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0518 1.3246 1.8389 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9916 -0.1477 0.7610 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2122 0.5157 2.0713 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1215 2.4281 -1.6857 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3365 -0.0176 -0.4085 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8712 1.3304 -0.3500 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9317 0.8814 -0.0442 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0713 -0.2054 -0.2496 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9174 2.0601 -0.8064 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3894 1.2200 -0.2489 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4456 2.0433 -1.6217 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4053 -1.6171 -0.3134 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9811 0.6530 0.8609 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0091 2.9377 -0.7270 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0352 1.5597 0.9652 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0583 2.6924 0.1589 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8182 0.5066 1.0087 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3146 -2.0028 -1.2985 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0594 -2.5524 0.6112 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7592 -3.3234 -1.3588 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3852 -3.8730 0.5511 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2946 -4.2585 -0.4339 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1100 2.2813 1.8763 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5341 -0.8789 1.8654 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5055 1.8814 0.5263 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8538 2.2126 -0.2491 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7775 0.6683 -1.1153 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1148 3.1053 -2.4067 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9989 -0.2423 1.4783 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0361 3.8413 -1.3326 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8529 3.4304 0.1744 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6810 -1.2862 -2.0291 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7660 -2.2638 1.3852 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4670 -3.6098 -2.1324 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0150 -4.5909 1.2786 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8309 1.9365 2.6248 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6414 2.3311 0.9198 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7532 3.2634 2.2048 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7590 -0.2012 2.6944 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8358 -1.6595 2.1820 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4634 -1.3517 1.5365 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
2 13 2 0 0 0 0
3 17 1 0 0 0 0
3 25 1 0 0 0 0
4 19 1 0 0 0 0
4 26 1 0 0 0 0
5 19 2 0 0 0 0
6 11 1 0 0 0 0
6 13 1 0 0 0 0
6 30 1 0 0 0 0
7 8 1 0 0 0 0
7 10 2 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
8 27 1 0 0 0 0
9 10 1 0 0 0 0
9 11 2 0 0 0 0
9 15 1 0 0 0 0
10 14 1 0 0 0 0
11 16 1 0 0 0 0
12 19 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
14 20 2 0 0 0 0
14 21 1 0 0 0 0
15 17 2 0 0 0 0
15 31 1 0 0 0 0
16 18 2 0 0 0 0
16 32 1 0 0 0 0
17 18 1 0 0 0 0
18 33 1 0 0 0 0
20 22 1 0 0 0 0
20 34 1 0 0 0 0
21 23 2 0 0 0 0
21 35 1 0 0 0 0
22 24 2 0 0 0 0
22 36 1 0 0 0 0
23 24 1 0 0 0 0
23 37 1 0 0 0 0
25 38 1 0 0 0 0
25 39 1 0 0 0 0
25 40 1 0 0 0 0
26 41 1 0 0 0 0
26 42 1 0 0 0 0
26 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 2-[(3S)-5-(4-chlorophenyl)-7-methoxy-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]acetate
4.2 InChl
InChI=1S/C19H17ClN2O4/c1-25-13-7-8-15-14(9-13)18(11-3-5-12(20)6-4-11)21-16(19(24)22-15)10-17(23)26-2/h3-9,16H,10H2,1-2H3,(H,22,24)/t16-/m0/s1
4.3 InChlKey
RXFQKJSMQSBJLZ-INIZCTEOSA-N
4.4 Canonical SMILES
COC1=CC2=C(C=C1)NC(=O)C(N=C2C3=CC=C(C=C3)Cl)CC(=O)OC
4.5 lsomeric SMILES
COC1=CC2=C(C=C1)NC(=O)[C@@H](N=C2C3=CC=C(C=C3)Cl)CC(=O)OC
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
