3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 48 0 0 0 0 0 0 0999 V2000
2.9527 3.7290 -0.0413 S 0 0 0 0 0 0 0 0 0 0 0 0
-5.3059 -0.3303 -0.3568 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1297 0.8667 -0.3439 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2528 0.4630 -1.6538 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0209 2.4572 1.9417 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5036 2.5208 -0.1886 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2268 3.0446 1.9174 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2589 -1.2527 -0.1765 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1367 -0.9533 -1.3893 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1536 -2.7277 0.1240 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0736 -3.3150 0.9787 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1386 -3.4699 -0.4594 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2460 1.2573 -1.1048 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6643 1.5107 0.4177 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1392 2.7054 -1.5210 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4019 2.1493 0.6862 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9761 -4.6783 1.2569 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0409 -4.8334 -0.1813 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9597 -5.4374 0.6768 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0372 1.2220 -0.8964 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5188 1.1789 1.4707 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4549 3.0510 0.6146 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1125 0.2730 -0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2603 0.6038 -1.1565 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7419 0.5605 1.2106 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6220 -0.5955 -1.7226 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2543 -0.8432 -0.3379 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6438 -0.7257 0.7067 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1416 -1.3675 -1.2460 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7161 -1.4137 -2.2902 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5542 0.8828 -2.2597 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8695 -2.7321 1.4335 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5808 -3.0084 -1.1300 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3082 2.8821 -2.2103 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0637 2.9813 -2.0376 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6918 -5.1489 1.9246 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7502 -5.4245 -0.6331 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8840 -6.4989 0.8933 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3884 1.4688 -1.7337 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2748 1.3820 2.5091 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4852 0.4084 -2.1994 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4021 0.3049 2.0349 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4240 2.3118 2.8399 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6052 -1.0769 -1.7393 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9132 -1.3006 -2.1701 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7091 0.3297 -2.3024 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 22 1 0 0 0 0
2 23 1 0 0 0 0
2 26 1 0 0 0 0
3 13 2 0 0 0 0
4 9 1 0 0 0 0
4 13 1 0 0 0 0
4 31 1 0 0 0 0
5 7 1 0 0 0 0
5 16 1 0 0 0 0
5 43 1 0 0 0 0
6 16 2 0 0 0 0
6 22 1 0 0 0 0
7 22 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
11 17 1 0 0 0 0
11 32 1 0 0 0 0
12 18 2 0 0 0 0
12 33 1 0 0 0 0
13 15 1 0 0 0 0
14 16 1 0 0 0 0
14 20 2 0 0 0 0
14 21 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
17 19 2 0 0 0 0
17 36 1 0 0 0 0
18 19 1 0 0 0 0
18 37 1 0 0 0 0
19 38 1 0 0 0 0
20 24 1 0 0 0 0
20 39 1 0 0 0 0
21 25 2 0 0 0 0
21 40 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 41 1 0 0 0 0
25 42 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
4.2 InChl
InChI=1S/C19H20N4O2S/c1-25-16-9-7-15(8-10-16)18-21-19(23-22-18)26-13-17(24)20-12-11-14-5-3-2-4-6-14/h2-10H,11-13H2,1H3,(H,20,24)(H,21,22,23)
4.3 InChlKey
VWZOLZNWMIATSJ-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C2=NC(=NN2)SCC(=O)NCCC3=CC=CC=C3
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
