3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 46 0 0 0 0 0 0 0999 V2000
4.5828 3.6903 0.9158 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-5.0959 0.6725 0.4438 O 0 5 0 0 0 0 0 0 0 0 0 0
-4.2159 1.4354 -0.2804 N 0 3 0 0 0 0 0 0 0 0 0 0
-1.6867 0.1525 0.2251 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4441 0.8966 0.0786 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1058 -1.3217 -1.0625 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5200 0.5879 -1.3273 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1717 2.0469 0.6330 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6312 -0.4761 -0.6946 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2826 0.9841 1.2673 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9923 2.5305 -0.9575 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3623 -0.1202 0.1929 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0305 -1.5600 0.2732 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1130 -2.0900 -0.4372 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8372 0.8962 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8075 -2.4241 1.0066 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6067 -0.0743 -0.6614 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2944 -3.4907 -0.4349 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5987 -3.8023 1.0089 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4724 2.0636 0.4561 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4468 -4.3394 0.2745 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9890 0.1556 -0.8346 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8407 2.2708 0.2905 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6014 1.3157 -0.3649 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9309 1.2791 -1.9416 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3081 0.1341 -1.9379 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7161 2.6142 1.3957 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5837 2.7341 0.0132 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2438 -1.2054 -0.1521 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1098 -1.0141 -1.4950 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8660 0.3475 1.9427 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5122 1.4725 1.8753 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7352 2.0558 -1.6042 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4816 3.1186 -0.1762 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2946 3.1412 -1.5359 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6409 -2.0406 1.5906 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7107 -1.8392 -1.6927 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1317 -3.9308 -0.9744 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2577 -4.4517 1.5772 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8720 2.8296 0.9468 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6166 -5.4117 0.2661 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6074 -0.5947 -1.3246 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6703 1.4490 -0.5066 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 3 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 11 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
4 12 1 0 0 0 0
5 12 2 0 0 0 0
5 15 1 0 0 0 0
6 14 1 0 0 0 0
6 17 1 0 0 0 0
6 37 1 0 0 0 0
7 9 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 10 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
13 16 2 0 0 0 0
14 18 2 0 0 0 0
15 17 2 0 0 0 0
15 20 1 0 0 0 0
16 19 1 0 0 0 0
16 36 1 0 0 0 0
17 22 1 0 0 0 0
18 21 1 0 0 0 0
18 38 1 0 0 0 0
19 21 2 0 0 0 0
19 39 1 0 0 0 0
20 23 2 0 0 0 0
20 40 1 0 0 0 0
21 41 1 0 0 0 0
22 24 2 0 0 0 0
22 42 1 0 0 0 0
23 24 1 0 0 0 0
24 43 1 0 0 0 0
M CHG 2 2 -1 3 1
4. 国际命名与标识
4.1 IUPAC Name
3-chloro-6-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-11H-benzo[b][1,4]benzodiazepine
4.2 InChl
InChI=1S/C18H19ClN4O/c1-23(24)10-8-22(9-11-23)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3
4.3 InChlKey
OGUCZBIQSYYWEF-UHFFFAOYSA-N
4.4 Canonical SMILES
C[N+]1(CCN(CC1)C2=NC3=C(C=CC(=C3)Cl)NC4=CC=CC=C42)[O-]
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
