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
5.2591 2.3989 -0.8100 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.7853 1.1734 0.2726 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4224 2.2589 0.1695 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4748 1.1020 0.2135 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3135 -1.7003 0.8674 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7421 0.8567 1.3309 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0267 2.4264 -0.4397 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1694 0.9578 0.7951 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4741 2.4831 -0.9256 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6512 0.4572 0.0959 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8137 -0.9993 -0.1962 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0604 -1.9728 0.2995 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7757 0.6055 0.1151 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1951 -0.6580 0.5448 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9667 -1.3974 -0.9025 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2779 -3.3318 0.1171 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2716 -2.7453 -1.0857 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7473 1.5373 -0.3000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4323 -3.7162 -0.5621 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5765 -0.9498 0.5562 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1068 1.2304 -0.2967 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5241 -0.0166 0.1410 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5786 -0.1447 1.7453 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.6003 1.5640 2.1577 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.8135 3.2694 0.2289 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.3594 2.5180 -1.3052 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.3741 0.1553 0.0773 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.8717 0.8249 1.6253 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.6674 3.4667 -1.3673 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.6379 1.7390 -1.7150 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.3730 2.2769 -0.1986 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7418 -2.4844 1.3496 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6455 -0.6641 -1.3297 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3866 -4.1113 0.4871 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1659 -3.0317 -1.6309 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4251 2.5307 -0.6120 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9217 -1.9324 0.8739 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6615 -4.7689 -0.6962 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5775 -0.2823 0.1586 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 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 31 1 0 0 0 0
4 10 2 0 0 0 0
4 13 1 0 0 0 0
5 12 1 0 0 0 0
5 14 1 0 0 0 0
5 32 1 0 0 0 0
6 8 1 0 0 0 0
6 23 1 0 0 0 0
6 24 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 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 11 1 0 0 0 0
11 12 1 0 0 0 0
11 15 2 0 0 0 0
12 16 2 0 0 0 0
13 14 2 0 0 0 0
13 18 1 0 0 0 0
14 20 1 0 0 0 0
15 17 1 0 0 0 0
15 33 1 0 0 0 0
16 19 1 0 0 0 0
16 34 1 0 0 0 0
17 19 2 0 0 0 0
17 35 1 0 0 0 0
18 21 2 0 0 0 0
18 36 1 0 0 0 0
19 38 1 0 0 0 0
20 22 2 0 0 0 0
20 37 1 0 0 0 0
21 22 1 0 0 0 0
22 39 1 0 0 0 0
M ISO 8 23 2 24 2 25 2 26 2 27 2 28 2 29 2 30 2
4. 国际命名与标识
4.1 IUPAC Name
3-chloro-6-(2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepine
4.2 InChl
InChI=1S/C17H17ClN4/c18-12-5-6-15-16(11-12)21-17(22-9-7-19-8-10-22)13-3-1-2-4-14(13)20-15/h1-6,11,19-20H,7-10H2/i7D2,8D2,9D2,10D2
4.3 InChlKey
JNNOSTQEZICQQP-UFBJYANTSA-N
4.4 Canonical SMILES
C1CN(CCN1)C2=NC3=C(C=CC(=C3)Cl)NC4=CC=CC=C42
4.5 lsomeric SMILES
[2H]C1(C(N(C(C(N1)([2H])[2H])([2H])[2H])C2=NC3=C(C=CC(=C3)Cl)NC4=CC=CC=C42)([2H])[2H])[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
