3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 48 0 1 0 0 0 0 0999 V2000
6.2088 0.9738 -1.6172 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.2510 -3.9531 1.9315 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1844 5.0633 1.3736 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7535 3.2607 2.6948 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2312 -0.5217 -0.7435 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1987 1.5735 0.1362 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3693 1.2886 -1.2698 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9027 0.2311 -1.9638 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6034 1.5605 0.5133 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3897 0.8291 -0.5177 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2909 -1.3779 -0.1284 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0644 -0.8978 0.3707 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4719 0.4732 0.0804 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0548 3.0135 0.6484 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2336 -0.8452 -1.6207 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6144 -2.7370 0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7731 -1.7751 1.0812 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8989 0.5969 -0.3413 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4252 -3.1151 1.2471 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7582 -3.5982 0.7001 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4499 -2.1597 -2.2606 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2623 3.7467 1.6959 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3426 -0.0441 -1.4981 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7880 1.3547 0.4208 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6754 0.0725 -1.8925 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1209 1.4713 0.0265 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5645 0.8302 -1.1302 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8410 -5.3147 2.0497 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7307 1.0730 1.4896 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9275 3.5311 -0.3119 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1136 3.0737 0.9259 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5635 -3.1640 -0.2774 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7161 -1.4286 1.4986 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0927 -4.6256 0.7982 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5163 -2.6707 -2.5114 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0928 -2.8004 -1.6505 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9771 -2.0164 -3.2118 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6598 -0.6331 -2.1049 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4553 1.8566 1.3258 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0068 -0.4315 -2.7967 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8027 2.0644 0.6306 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6722 5.5725 2.0374 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0898 -5.4065 2.6196 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7791 -5.8032 1.0713 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6168 -5.8373 2.6190 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
2 19 1 0 0 0 0
2 28 1 0 0 0 0
3 22 1 0 0 0 0
3 42 1 0 0 0 0
4 22 2 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
5 15 1 0 0 0 0
6 9 1 0 0 0 0
6 13 2 0 0 0 0
7 8 1 0 0 0 0
7 10 2 0 0 0 0
8 15 2 0 0 0 0
9 10 1 0 0 0 0
9 14 1 0 0 0 0
9 29 1 0 0 0 0
11 12 2 0 0 0 0
11 16 1 0 0 0 0
12 13 1 0 0 0 0
12 17 1 0 0 0 0
13 18 1 0 0 0 0
14 22 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
15 21 1 0 0 0 0
16 20 2 0 0 0 0
16 32 1 0 0 0 0
17 19 2 0 0 0 0
17 33 1 0 0 0 0
18 23 2 0 0 0 0
18 24 1 0 0 0 0
19 20 1 0 0 0 0
20 34 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
23 25 1 0 0 0 0
23 38 1 0 0 0 0
24 26 2 0 0 0 0
24 39 1 0 0 0 0
25 27 2 0 0 0 0
25 40 1 0 0 0 0
26 27 1 0 0 0 0
26 41 1 0 0 0 0
28 43 1 0 0 0 0
28 44 1 0 0 0 0
28 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetic acid
4.2 InChl
InChI=1S/C20H17ClN4O3/c1-11-23-24-20-16(10-18(26)27)22-19(12-3-5-13(21)6-4-12)15-9-14(28-2)7-8-17(15)25(11)20/h3-9,16H,10H2,1-2H3,(H,26,27)
4.3 InChlKey
VEIZLTSJCDOIBH-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=NN=C2N1C3=C(C=C(C=C3)OC)C(=NC2CC(=O)O)C4=CC=C(C=C4)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
