3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 42 0 0 0 0 0 0 0999 V2000
-3.9749 -1.7737 0.5276 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9305 -2.8770 -0.9942 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0944 4.1427 -0.1062 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9306 2.3481 -0.6017 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1309 3.1720 -0.7554 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6731 -1.7713 0.4239 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4927 0.9176 0.6641 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4584 0.3482 -0.0856 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3372 2.3025 1.2073 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8163 1.0947 -0.2732 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6750 0.1932 0.8605 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6112 -0.9261 -0.6473 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0935 0.3407 -0.0901 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8224 -1.0806 0.3104 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7933 -1.6375 -0.4456 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2318 3.2786 0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1374 -0.7278 0.7959 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2205 0.7179 -0.8084 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3300 -1.4313 0.9669 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4131 0.0146 -0.6373 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4677 -1.0599 0.2505 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0245 -1.5997 -0.4222 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5050 -3.9858 -0.2047 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1985 2.5814 1.8258 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4532 2.3766 1.8510 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4876 0.6236 1.4413 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1740 -1.3678 -1.2559 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0188 3.8952 -1.4526 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2834 -1.0234 1.3978 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2010 1.5446 -1.5130 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3621 -2.2622 1.6672 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2924 0.3121 -1.2030 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3473 -0.5542 -0.4495 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8712 -2.2194 -0.1144 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7006 -1.9193 -1.4177 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6797 -4.9010 -0.7768 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0791 -4.0395 0.7257 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4356 -3.9103 0.0174 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4987 -1.5023 -0.0946 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7132 -2.5501 1.0678 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 22 1 0 0 0 0
2 15 1 0 0 0 0
2 23 1 0 0 0 0
3 16 2 0 0 0 0
4 5 1 0 0 0 0
4 10 2 0 0 0 0
5 16 1 0 0 0 0
5 28 1 0 0 0 0
6 21 1 0 0 0 0
6 39 1 0 0 0 0
6 40 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 11 2 0 0 0 0
8 10 1 0 0 0 0
8 12 2 0 0 0 0
9 16 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 13 1 0 0 0 0
11 14 1 0 0 0 0
11 26 1 0 0 0 0
12 15 1 0 0 0 0
12 27 1 0 0 0 0
13 17 2 0 0 0 0
13 18 1 0 0 0 0
14 15 2 0 0 0 0
17 19 1 0 0 0 0
17 29 1 0 0 0 0
18 20 2 0 0 0 0
18 30 1 0 0 0 0
19 21 2 0 0 0 0
19 31 1 0 0 0 0
20 21 1 0 0 0 0
20 32 1 0 0 0 0
22 33 1 0 0 0 0
22 34 1 0 0 0 0
22 35 1 0 0 0 0
23 36 1 0 0 0 0
23 37 1 0 0 0 0
23 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(4-aminophenyl)-7,8-dimethoxy-3,5-dihydro-2,3-benzodiazepin-4-one
4.2 InChl
InChI=1S/C17H17N3O3/c1-22-14-7-11-8-16(21)19-20-17(13(11)9-15(14)23-2)10-3-5-12(18)6-4-10/h3-7,9H,8,18H2,1-2H3,(H,19,21)
4.3 InChlKey
MJKADKZSYQWGLL-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C2C(=C1)CC(=O)NN=C2C3=CC=C(C=C3)N)OC
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
