3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 51 0 1 0 0 0 0 0999 V2000
1.3388 -6.1228 -1.7170 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.1677 0.0262 2.2247 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0861 -0.3985 0.8212 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3404 -0.2889 2.3258 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0765 2.3494 -0.7625 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3590 -0.2490 -0.0668 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9428 2.8870 -1.4571 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0448 3.7366 -2.0541 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8125 1.0826 0.3031 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2717 2.0793 -0.6613 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1236 1.7031 -0.0685 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0031 0.3767 0.3901 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1054 -0.5480 -0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3397 1.0623 0.3044 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1506 3.4240 -1.6101 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2991 2.4249 0.1939 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0308 -0.1676 1.1800 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2531 -1.9345 -0.4425 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1788 0.5709 1.4643 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3194 1.8584 0.9587 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3849 4.0510 -2.1277 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8854 0.0574 1.2868 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0983 -2.1346 -1.5340 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2562 -3.0298 0.2551 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4339 -3.4298 -1.9280 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0793 -4.3250 -0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9243 -4.5250 -1.2305 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3210 0.8317 2.4637 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7391 -1.3679 1.6472 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4749 1.3309 1.3187 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7056 0.8059 -0.6989 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7469 2.0448 0.5703 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4366 3.4660 -0.0607 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9569 -1.1811 1.5685 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1810 2.4899 1.1476 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7394 4.8441 -1.4634 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1792 3.3268 -2.3284 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1697 4.5327 -3.0894 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4985 -1.2908 -2.0901 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9130 -2.8871 1.1094 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0927 -3.5706 -2.7811 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3245 -5.1690 0.4144 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0057 0.2405 3.0807 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0716 1.7316 3.0359 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8498 1.0643 1.5331 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1158 -2.2617 1.7466 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9619 -0.9401 2.6293 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6793 -1.6477 1.1647 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 29 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 30 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 31 1 0 0 0 0
14 32 1 0 0 0 0
15 21 1 0 0 0 0
16 20 2 0 0 0 0
16 33 1 0 0 0 0
17 19 2 0 0 0 0
17 34 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 35 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
23 25 1 0 0 0 0
23 39 1 0 0 0 0
24 26 2 0 0 0 0
24 40 1 0 0 0 0
25 27 2 0 0 0 0
25 41 1 0 0 0 0
26 27 1 0 0 0 0
26 42 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
29 46 1 0 0 0 0
29 47 1 0 0 0 0
29 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate
4.2 InChl
InChI=1S/C21H19ClN4O3/c1-12-24-25-21-17(11-19(27)29-3)23-20(13-4-6-14(22)7-5-13)16-10-15(28-2)8-9-18(16)26(12)21/h4-10,17H,11H2,1-3H3
4.3 InChlKey
FCJDMCOJXLHSKW-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=NN=C2N1C3=C(C=C(C=C3)OC)C(=NC2CC(=O)OC)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
