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
2.6172 0.1033 -0.1423 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.0691 -1.9663 -1.3854 S 0 0 0 0 0 0 0 0 0 0 0 0
6.3422 -1.0270 -0.4322 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4292 0.9262 0.2867 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0530 -0.4937 -0.0965 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0454 -2.6490 0.3382 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2634 -2.2127 0.2869 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5063 0.7864 -0.3682 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7741 1.6882 0.6619 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2290 2.9727 0.3635 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8170 -1.6109 0.1075 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6935 1.1693 -1.6964 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2403 -0.9250 0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5774 1.2863 2.0908 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4160 3.3553 -0.9648 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1482 2.4538 -1.9946 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2314 -1.6517 0.0766 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5223 3.9587 1.4467 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0978 -1.4591 1.1330 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4618 -1.5714 0.7369 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0271 -1.0277 0.1254 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5894 -1.8455 -0.6070 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3122 -0.2601 0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4885 0.4791 -2.5115 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5322 1.3255 2.6265 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1828 0.2784 2.2359 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1330 1.9627 2.5787 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7692 4.3521 -1.2154 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2935 2.7517 -3.0289 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2943 3.5752 2.1217 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6165 4.1857 2.0181 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8937 4.9066 1.0417 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7753 -1.2474 2.1452 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3065 -1.4568 1.4038 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9958 -1.8069 -0.6420 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9739 -1.4800 1.1194 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5028 -1.9804 -1.1690 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1767 -0.5157 -0.4987 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 21 1 0 0 0 0
2 17 1 0 0 0 0
2 22 1 0 0 0 0
3 23 1 0 0 0 0
3 38 1 0 0 0 0
4 23 2 0 0 0 0
5 8 1 0 0 0 0
5 11 1 0 0 0 0
5 13 1 0 0 0 0
6 7 1 0 0 0 0
6 11 2 0 0 0 0
7 13 2 0 0 0 0
8 9 1 0 0 0 0
8 12 2 0 0 0 0
9 10 2 0 0 0 0
9 14 1 0 0 0 0
10 15 1 0 0 0 0
10 18 1 0 0 0 0
11 17 1 0 0 0 0
12 16 1 0 0 0 0
12 24 1 0 0 0 0
14 25 1 0 0 0 0
14 26 1 0 0 0 0
14 27 1 0 0 0 0
15 16 2 0 0 0 0
15 28 1 0 0 0 0
16 29 1 0 0 0 0
17 19 2 0 0 0 0
18 30 1 0 0 0 0
18 31 1 0 0 0 0
18 32 1 0 0 0 0
19 20 1 0 0 0 0
19 33 1 0 0 0 0
20 22 2 0 0 0 0
20 34 1 0 0 0 0
21 23 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
22 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[[4-(2,3-dimethylphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
4.2 InChl
InChI=1S/C16H15N3O2S2/c1-10-5-3-6-12(11(10)2)19-15(13-7-4-8-22-13)17-18-16(19)23-9-14(20)21/h3-8H,9H2,1-2H3,(H,20,21)
4.3 InChlKey
LHZKMFZRJIUFTR-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=CC=C1)N2C(=NN=C2SCC(=O)O)C3=CC=CS3)C
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
