3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 42 0 0 0 0 0 0 0999 V2000
-1.7477 0.9566 -0.2887 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4982 1.7002 -0.1282 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4801 1.3097 -0.1203 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8640 -1.2535 -0.8269 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1098 2.3186 0.0982 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7394 0.2469 -1.0942 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4975 2.3308 0.7375 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1094 0.3176 -0.4217 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5066 0.4599 -0.0813 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4013 -1.0126 0.1517 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6625 -1.7815 -0.3324 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8463 1.0637 0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5164 -0.0785 -0.4250 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4868 -1.6512 0.7849 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5816 -3.1865 -0.2142 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5369 -3.0391 0.9065 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6043 2.1432 0.5203 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5067 -3.8107 0.3927 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9273 -0.1041 -0.3767 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9963 2.0983 0.5751 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6615 0.9722 0.1171 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0904 2.9641 -0.7885 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3977 2.7341 0.8213 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4877 -0.7889 -1.3379 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7975 0.7517 -2.0686 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4709 1.8166 1.7065 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7966 3.3666 0.9312 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8564 -0.1161 -1.0960 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1397 -0.2733 0.4992 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4025 1.7038 0.3426 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4541 -1.9213 -1.3133 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2865 -1.0804 1.2450 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3977 -3.8100 -0.5765 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3774 -3.5116 1.4057 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1002 3.0497 0.8520 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5356 -4.8923 0.4812 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4666 -0.9895 -0.7098 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5547 2.9460 0.9603 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7455 0.9245 0.1495 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 6 1 0 0 0 0
1 9 1 0 0 0 0
2 7 1 0 0 0 0
2 8 1 0 0 0 0
2 30 1 0 0 0 0
3 9 2 0 0 0 0
3 12 1 0 0 0 0
4 11 1 0 0 0 0
4 13 1 0 0 0 0
4 31 1 0 0 0 0
5 7 1 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
6 8 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
10 14 2 0 0 0 0
11 15 2 0 0 0 0
12 13 1 0 0 0 0
12 17 2 0 0 0 0
13 19 2 0 0 0 0
14 16 1 0 0 0 0
14 32 1 0 0 0 0
15 18 1 0 0 0 0
15 33 1 0 0 0 0
16 18 2 0 0 0 0
16 34 1 0 0 0 0
17 20 1 0 0 0 0
17 35 1 0 0 0 0
18 36 1 0 0 0 0
19 21 1 0 0 0 0
19 37 1 0 0 0 0
20 21 2 0 0 0 0
20 38 1 0 0 0 0
21 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepine
4.2 InChl
InChI=1S/C17H18N4/c1-2-6-14-13(5-1)17(21-11-9-18-10-12-21)20-16-8-4-3-7-15(16)19-14/h1-8,18-19H,9-12H2
4.3 InChlKey
JCBYXNSOLUVGTF-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCN1)C2=NC3=CC=CC=C3NC4=CC=CC=C42
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
