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
2.9106 -1.1599 1.9889 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.2264 -2.5138 1.1959 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.8237 -0.4856 0.2410 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9827 2.1697 -0.7789 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7045 0.7558 -0.1178 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6196 4.2461 0.0369 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3625 4.0949 -0.4026 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6584 -0.1582 0.0507 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4619 0.9061 -0.3837 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8356 -0.2051 -0.1003 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3570 2.0935 -0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1807 2.7642 -0.4372 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2707 3.0716 0.2454 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4603 -1.5525 -0.2888 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2844 -1.2963 0.6074 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8682 0.7592 -0.3238 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4687 -0.3868 0.1908 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6728 -1.4106 0.6743 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6788 3.0226 0.6736 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4031 -2.0602 0.6051 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0743 -2.3055 -1.3977 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9600 -3.3209 0.3900 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6312 -3.5660 -1.6128 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5740 -4.0738 -0.7189 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5759 0.6114 -0.2774 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7088 2.7621 -1.1750 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7039 -2.1272 1.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4532 1.6060 -0.6736 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9755 5.1870 0.1522 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3337 2.8557 -0.1875 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8404 2.2087 1.3877 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9858 3.9548 1.1592 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3485 -1.9226 -2.1106 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6962 -3.7309 1.0767 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3324 -4.1515 -2.4774 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0079 -5.0551 -0.8869 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3853 0.7630 -1.3454 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4136 1.5223 0.3087 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6349 0.3522 -0.1765 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 18 1 0 0 0 0
3 17 1 0 0 0 0
3 25 1 0 0 0 0
4 9 1 0 0 0 0
4 12 1 0 0 0 0
4 26 1 0 0 0 0
5 10 2 0 0 0 0
5 11 1 0 0 0 0
6 7 1 0 0 0 0
6 13 1 0 0 0 0
6 29 1 0 0 0 0
7 12 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 15 2 0 0 0 0
9 16 2 0 0 0 0
10 14 1 0 0 0 0
11 12 1 0 0 0 0
11 13 2 0 0 0 0
13 19 1 0 0 0 0
14 20 1 0 0 0 0
14 21 2 0 0 0 0
15 18 1 0 0 0 0
15 27 1 0 0 0 0
16 17 1 0 0 0 0
16 28 1 0 0 0 0
17 18 2 0 0 0 0
19 30 1 0 0 0 0
19 31 1 0 0 0 0
19 32 1 0 0 0 0
20 22 2 0 0 0 0
21 23 1 0 0 0 0
21 33 1 0 0 0 0
22 24 1 0 0 0 0
22 34 1 0 0 0 0
23 24 2 0 0 0 0
23 35 1 0 0 0 0
24 36 1 0 0 0 0
25 37 1 0 0 0 0
25 38 1 0 0 0 0
25 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-(2-chlorophenyl)-7-fluoro-8-methoxy-3-methyl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine
4.2 InChl
InChI=1S/C18H14ClFN4O/c1-9-16-18(24-23-9)21-14-8-15(25-2)13(20)7-11(14)17(22-16)10-5-3-4-6-12(10)19/h3-8H,1-2H3,(H2,21,23,24)
4.3 InChlKey
UOVCGJXDGOGOCZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C2C(=NN1)NC3=CC(=C(C=C3C(=N2)C4=CC=CC=C4Cl)F)OC
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
