3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 33 0 0 0 0 0 0 0999 V2000
0.2615 4.4575 0.7913 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.5574 -2.9615 0.4323 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1551 -2.9931 -0.5353 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2548 -0.6451 0.2732 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6703 -0.7609 -0.6760 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6452 0.4850 0.1666 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9635 0.4141 -0.3383 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1490 -1.9565 0.5483 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6544 -0.4054 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5646 -2.1172 1.0063 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1639 1.7650 0.5377 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5172 -2.0164 -0.1423 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6811 1.6042 -0.5816 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6091 -0.6515 0.9875 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0500 0.0703 -1.2492 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9081 2.9288 0.3376 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1611 2.8502 -0.2446 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9594 -0.4217 0.7242 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4005 0.3002 -1.5126 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3552 0.0542 -0.5259 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6732 -3.1070 1.4658 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8129 -1.3896 1.7864 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4567 -0.6471 -1.3111 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8240 1.8649 0.9858 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6819 1.5648 -1.0094 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3144 -1.0174 1.9677 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.3199 0.2591 -2.0321 H 1 0 0 0 0 0 0 0 0 0 0 0
2.7539 3.7424 -0.4265 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7027 -0.6122 1.4928 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.7088 0.6690 -2.4866 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.4066 0.2330 -0.7309 H 1 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
2 8 2 0 0 0 0
3 12 2 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
5 7 1 0 0 0 0
5 12 1 0 0 0 0
5 23 1 0 0 0 0
6 7 2 0 0 0 0
6 11 1 0 0 0 0
7 13 1 0 0 0 0
8 10 1 0 0 0 0
9 14 2 0 0 0 0
9 15 1 0 0 0 0
10 12 1 0 0 0 0
10 21 1 0 0 0 0
10 22 1 0 0 0 0
11 16 2 0 0 0 0
11 24 1 0 0 0 0
13 17 2 0 0 0 0
13 25 1 0 0 0 0
14 18 1 0 0 0 0
14 26 1 0 0 0 0
15 19 2 0 0 0 0
15 27 1 0 0 0 0
16 17 1 0 0 0 0
17 28 1 0 0 0 0
18 20 2 0 0 0 0
18 29 1 0 0 0 0
19 20 1 0 0 0 0
19 30 1 0 0 0 0
20 31 1 0 0 0 0
M ISO 5 26 2 27 2 29 2 30 2 31 2
4. 国际命名与标识
4.1 IUPAC Name
7-chloro-5-(2,3,4,5,6-pentadeuteriophenyl)-1H-1,5-benzodiazepine-2,4-dione
4.2 InChl
InChI=1S/C15H11ClN2O2/c16-10-6-7-12-13(8-10)18(11-4-2-1-3-5-11)15(20)9-14(19)17-12/h1-8H,9H2,(H,17,19)/i1D,2D,3D,4D,5D
4.3 InChlKey
RRTVVRIFVKKTJK-RALIUCGRSA-N
4.4 Canonical SMILES
C1C(=O)NC2=C(C=C(C=C2)Cl)N(C1=O)C3=CC=CC=C3
4.5 lsomeric SMILES
[2H]C1=C(C(=C(C(=C1[2H])[2H])N2C(=O)CC(=O)NC3=C2C=C(C=C3)Cl)[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
