3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 40 0 0 0 0 0 0 0999 V2000
4.7473 0.0888 -1.3677 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.1223 2.5255 1.8648 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0308 -0.4801 -0.0727 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0535 2.3106 0.9704 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2469 -0.0871 -0.6597 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3589 1.9986 -0.2794 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3168 -1.8774 -0.0804 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3868 -2.1891 0.9552 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8464 -2.7510 0.3664 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2511 -3.6900 1.1896 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1833 -4.0533 0.8015 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3632 -0.1448 -0.3793 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0764 0.3933 -0.1461 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9900 1.0121 0.1016 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0246 1.7009 0.3180 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1308 -0.9810 -1.2286 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3809 1.9653 1.0531 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3243 1.3039 -0.2586 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4489 -0.6866 -1.5828 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2012 2.4455 0.2376 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0475 0.4618 -1.0968 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3119 0.7343 -0.7059 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6518 -2.2009 -1.0770 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1992 -1.6573 1.8976 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4155 -1.9788 0.6551 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5872 -3.0627 -0.3678 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3718 -2.3256 1.2325 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4688 -3.9514 2.2301 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9561 -4.2428 0.5577 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7226 -4.5185 1.6331 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1679 -4.7747 -0.0242 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6674 -1.7865 -1.7963 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1841 3.1587 1.4809 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8193 2.2014 0.1073 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9849 -1.3333 -2.2710 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2465 3.4673 0.6057 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0679 0.7086 -1.3727 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 17 2 0 0 0 0
3 7 1 0 0 0 0
3 12 1 0 0 0 0
3 13 1 0 0 0 0
4 15 1 0 0 0 0
4 17 1 0 0 0 0
4 33 1 0 0 0 0
5 13 2 0 0 0 0
5 22 1 0 0 0 0
6 20 1 0 0 0 0
6 22 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 23 1 0 0 0 0
8 10 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 11 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 11 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 14 1 0 0 0 0
12 16 2 0 0 0 0
13 15 1 0 0 0 0
14 17 1 0 0 0 0
14 18 2 0 0 0 0
15 20 2 0 0 0 0
16 19 1 0 0 0 0
16 32 1 0 0 0 0
18 21 1 0 0 0 0
18 34 1 0 0 0 0
19 21 2 0 0 0 0
19 35 1 0 0 0 0
20 36 1 0 0 0 0
21 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-chloro-11-cyclopentyl-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
4.2 InChl
InChI=1S/C16H15ClN4O/c17-16-18-9-12-14(20-16)21(10-5-1-2-6-10)13-8-4-3-7-11(13)15(22)19-12/h3-4,7-10H,1-2,5-6H2,(H,19,22)
4.3 InChlKey
WXQUOJFYZDJTSU-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CCC(C1)N2C3=CC=CC=C3C(=O)NC4=CN=C(N=C42)Cl
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
