3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 0 0 0 0 0 0999 V2000
-2.9293 -0.2119 -0.0175 S 0 0 0 0 0 0 0 0 0 0 0 0
2.4239 -3.2834 1.1453 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6944 0.8055 -0.1803 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6965 -1.1022 0.5478 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2824 0.4714 -0.0964 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3304 2.6257 0.2833 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6270 2.1517 0.2984 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3989 1.2598 -1.2456 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1941 -0.8006 -0.3546 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4605 1.6040 0.0451 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5775 0.8590 0.0689 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0785 -1.4083 0.5368 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2085 -1.4758 -1.5069 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9003 1.6601 -0.0545 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5601 -2.6912 0.2760 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2732 -2.7585 -1.7679 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1573 -3.3664 -0.8764 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6793 2.0951 1.0057 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3595 0.8855 0.2807 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0586 2.1212 0.8320 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7438 1.2988 -1.3774 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6090 1.7172 -0.3793 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7936 -2.5361 2.3032 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6255 0.0793 0.2341 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3485 -0.8536 1.4296 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8789 -1.0144 -2.2280 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0360 -3.2822 -2.6678 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5301 -4.3653 -1.0857 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2418 2.4071 1.9485 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3822 1.6454 -0.5063 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2791 1.3647 1.2602 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7035 2.4551 1.6392 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1227 0.9729 -2.3404 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6814 1.7288 -0.5369 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3306 -1.6192 2.0368 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9307 -2.3407 2.9488 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4884 -3.1562 2.8791 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5158 0.2694 -0.1997 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 19 1 0 0 0 0
2 15 1 0 0 0 0
2 23 1 0 0 0 0
3 24 1 0 0 0 0
3 38 1 0 0 0 0
4 24 2 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
6 7 1 0 0 0 0
6 10 2 0 0 0 0
7 11 2 0 0 0 0
8 14 1 0 0 0 0
8 21 2 0 0 0 0
9 12 2 0 0 0 0
9 13 1 0 0 0 0
10 14 1 0 0 0 0
12 15 1 0 0 0 0
12 25 1 0 0 0 0
13 16 2 0 0 0 0
13 26 1 0 0 0 0
14 18 2 0 0 0 0
15 17 2 0 0 0 0
16 17 1 0 0 0 0
16 27 1 0 0 0 0
17 28 1 0 0 0 0
18 20 1 0 0 0 0
18 29 1 0 0 0 0
19 24 1 0 0 0 0
19 30 1 0 0 0 0
19 31 1 0 0 0 0
20 22 2 0 0 0 0
20 32 1 0 0 0 0
21 22 1 0 0 0 0
21 33 1 0 0 0 0
22 34 1 0 0 0 0
23 35 1 0 0 0 0
23 36 1 0 0 0 0
23 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[[4-(3-methoxyphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
4.2 InChl
InChI=1S/C16H14N4O3S/c1-23-12-6-4-5-11(9-12)20-15(13-7-2-3-8-17-13)18-19-16(20)24-10-14(21)22/h2-9H,10H2,1H3,(H,21,22)
4.3 InChlKey
GBVQSAZHPCDBDY-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=CC(=C1)N2C(=NN=C2SCC(=O)O)C3=CC=CC=N3
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
