3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 49 0 0 0 0 0 0 0999 V2000
2.5345 0.1821 0.0667 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.0874 -1.0984 -0.2833 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1532 -0.0813 0.4966 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3595 -2.2091 0.9629 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9738 -1.9432 0.7220 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0184 -1.0810 0.8231 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4840 1.2544 0.2682 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0439 -0.6823 0.4528 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4719 -0.8853 0.9864 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7241 -1.1888 0.1825 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4826 2.1516 1.3284 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8106 1.6699 -1.0162 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1232 -0.7568 -0.1018 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8131 3.4873 1.1003 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1412 3.0057 -1.2443 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1424 3.9144 -0.1861 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4417 -0.9156 -0.3457 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9410 -0.3137 0.9376 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6137 -0.7957 -1.4070 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2494 0.0903 0.6719 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9221 -0.3917 -1.6726 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1413 -0.5407 0.7971 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1093 -1.1060 -1.5516 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7400 0.0513 -0.6332 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5222 -0.3542 0.7334 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4902 -0.9195 -1.6152 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1967 -0.5436 -0.4728 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8343 -1.6292 1.7077 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6734 0.1228 1.3661 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4329 -1.9798 -0.5194 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6709 -1.6292 1.1856 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2283 1.8315 2.3356 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8144 0.9716 -1.8492 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8143 4.1948 1.9243 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3981 3.3382 -2.2458 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4000 4.9545 -0.3636 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5712 -0.2773 1.9590 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9868 -1.1376 -2.2263 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8861 0.4357 1.4812 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3040 -0.4217 -2.6889 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6887 -0.3838 1.7695 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5631 -1.3984 -2.4440 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7586 0.3661 -0.8401 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0738 -0.0635 1.6228 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0154 -1.0670 -2.5543 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2719 -0.3989 -0.5223 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 10 1 0 0 0 0
2 9 1 0 0 0 0
2 17 1 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
4 5 1 0 0 0 0
4 6 2 0 0 0 0
5 8 2 0 0 0 0
6 9 1 0 0 0 0
7 11 2 0 0 0 0
7 12 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 13 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 14 1 0 0 0 0
11 32 1 0 0 0 0
12 15 2 0 0 0 0
12 33 1 0 0 0 0
13 18 2 0 0 0 0
13 19 1 0 0 0 0
14 16 2 0 0 0 0
14 34 1 0 0 0 0
15 16 1 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
17 22 2 0 0 0 0
17 23 1 0 0 0 0
18 20 1 0 0 0 0
18 37 1 0 0 0 0
19 21 2 0 0 0 0
19 38 1 0 0 0 0
20 24 2 0 0 0 0
20 39 1 0 0 0 0
21 24 1 0 0 0 0
21 40 1 0 0 0 0
22 25 1 0 0 0 0
22 41 1 0 0 0 0
23 26 2 0 0 0 0
23 42 1 0 0 0 0
24 43 1 0 0 0 0
25 27 2 0 0 0 0
25 44 1 0 0 0 0
26 27 1 0 0 0 0
26 45 1 0 0 0 0
27 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-benzylsulfanyl-5-(phenoxymethyl)-4-phenyl-1,2,4-triazole
4.2 InChl
InChI=1S/C22H19N3OS/c1-4-10-18(11-5-1)17-27-22-24-23-21(16-26-20-14-8-3-9-15-20)25(22)19-12-6-2-7-13-19/h1-15H,16-17H2
4.3 InChlKey
SSZGXGUFAAHHAF-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)CSC2=NN=C(N2C3=CC=CC=C3)COC4=CC=CC=C4
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
