3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 1 0 0 0 0 0999 V2000
-1.4689 3.2357 0.0426 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4588 -1.2471 -2.4859 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3423 -0.7915 0.3272 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1976 0.2634 -1.3325 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0821 1.6754 0.4341 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9484 0.8710 -0.0901 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7995 0.9288 -0.1134 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6304 1.4435 -0.2186 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8002 2.0490 0.0894 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2330 -0.7019 -0.3418 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6460 0.3812 0.4521 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2669 -0.5912 -1.4628 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6612 0.3582 0.0428 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8764 -1.9451 -0.2070 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7388 0.2076 1.3193 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9279 -2.1108 0.6932 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3674 -1.0308 1.4481 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1731 0.1809 0.0732 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3819 0.8553 -0.0987 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1713 -1.1736 0.4058 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5891 0.1752 0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3784 -1.8538 0.5665 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5873 -1.1795 0.3945 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8925 0.2319 0.7285 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8228 1.8912 -1.2019 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8053 2.2221 0.5357 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5878 0.3500 -2.1404 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6720 2.4214 0.7953 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5782 -2.7978 -0.8132 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0971 1.0361 1.9275 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0387 1.8556 -0.3320 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4160 -3.0763 0.7874 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1976 -1.1496 2.1378 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3974 1.9108 -0.3580 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2780 -1.7633 0.5552 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5304 0.7002 -0.0719 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3785 -2.9087 0.8255 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5272 -1.7092 0.5196 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 2 0 0 0 0
2 12 2 0 0 0 0
3 13 2 0 0 0 0
4 7 1 0 0 0 0
4 12 1 0 0 0 0
4 27 1 0 0 0 0
5 9 1 0 0 0 0
5 11 1 0 0 0 0
5 28 1 0 0 0 0
6 13 1 0 0 0 0
6 18 1 0 0 0 0
6 31 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 24 1 0 0 0 0
8 13 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 14 2 0 0 0 0
11 15 2 0 0 0 0
14 16 1 0 0 0 0
14 29 1 0 0 0 0
15 17 1 0 0 0 0
15 30 1 0 0 0 0
16 17 2 0 0 0 0
16 32 1 0 0 0 0
17 33 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
19 34 1 0 0 0 0
20 22 2 0 0 0 0
20 35 1 0 0 0 0
21 23 2 0 0 0 0
21 36 1 0 0 0 0
22 23 1 0 0 0 0
22 37 1 0 0 0 0
23 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-phenylacetamide
4.2 InChl
InChI=1S/C17H15N3O3/c21-15(18-11-6-2-1-3-7-11)10-14-17(23)19-13-9-5-4-8-12(13)16(22)20-14/h1-9,14H,10H2,(H,18,21)(H,19,23)(H,20,22)/t14-/m0/s1
4.3 InChlKey
UTRNNOXDHINSHB-AWEZNQCLSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)NC(=O)C[C@H]2C(=O)NC3=CC=CC=C3C(=O)N2
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
