3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 45 0 0 0 0 0 0 0999 V2000
5.2479 2.8455 -0.8245 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.6277 0.9178 0.3186 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3615 1.7056 0.2292 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6274 1.0712 0.2351 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7465 -1.6405 0.8498 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0077 2.1400 -0.3845 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5379 0.5004 1.3815 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4518 2.0351 -0.8777 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9703 0.4315 0.8500 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4307 0.3193 0.1224 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4516 -1.1433 -0.1838 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7441 1.6437 -0.2431 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5201 -2.0302 0.2921 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9698 0.7070 0.1176 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5169 -0.5129 0.5291 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5677 -1.6466 -0.8822 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3158 -3.4142 0.0986 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7398 -3.0162 -1.0769 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8396 1.7344 -0.2975 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8027 -3.9043 -0.5727 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9205 -0.6666 0.5228 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2228 1.5636 -0.3118 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7663 0.3600 0.1079 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8938 2.9973 0.2902 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.3523 2.3140 -1.2466 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.2580 -0.4731 1.8007 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.4763 1.2234 2.2048 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.7349 2.9976 -1.3207 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5170 1.2779 -1.6704 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6357 0.2127 1.6941 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0737 -0.3953 0.1370 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0484 2.6068 -0.6677 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4258 1.4386 0.5897 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8881 0.8696 -1.0055 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3189 -0.9801 -1.2970 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2559 -2.3831 1.3188 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0583 -4.1276 0.4531 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6072 -3.3844 -1.6164 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4171 2.6940 -0.5952 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9281 -4.9731 -0.7159 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3648 -1.6133 0.8263 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8409 0.1996 0.1116 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 6 1 0 0 0 0
2 7 1 0 0 0 0
2 10 1 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
3 12 1 0 0 0 0
4 10 2 0 0 0 0
4 14 1 0 0 0 0
5 13 1 0 0 0 0
5 15 1 0 0 0 0
5 36 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 9 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 30 1 0 0 0 0
9 31 1 0 0 0 0
10 11 1 0 0 0 0
11 13 1 0 0 0 0
11 16 2 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 17 2 0 0 0 0
14 15 2 0 0 0 0
14 19 1 0 0 0 0
15 21 1 0 0 0 0
16 18 1 0 0 0 0
16 35 1 0 0 0 0
17 20 1 0 0 0 0
17 37 1 0 0 0 0
18 20 2 0 0 0 0
18 38 1 0 0 0 0
19 22 2 0 0 0 0
19 39 1 0 0 0 0
20 40 1 0 0 0 0
21 23 2 0 0 0 0
21 41 1 0 0 0 0
22 23 1 0 0 0 0
23 42 1 0 0 0 0
M ISO 4 24 2 25 2 26 2 27 2
4. 国际命名与标识
4.1 IUPAC Name
3-chloro-6-(2,2,6,6-tetradeuterio-4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepine
4.2 InChl
InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)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/i10D2,11D2
4.3 InChlKey
QZUDBNBUXVUHMW-MKQHWYKPSA-N
4.4 Canonical SMILES
CN1CCN(CC1)C2=NC3=C(C=CC(=C3)Cl)NC4=CC=CC=C42
4.5 lsomeric SMILES
[2H]C1(CN(CC(N1C2=NC3=C(C=CC(=C3)Cl)NC4=CC=CC=C42)([2H])[2H])C)[2H]
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
