3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 36 0 1 0 0 0 0 0999 V2000
-4.4759 0.0544 -1.2187 S 0 0 0 0 0 0 0 0 0 0 0 0
0.0915 -0.5835 -2.3423 F 0 0 0 0 0 0 0 0 0 0 0 0
3.3458 -2.1631 1.7599 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.0262 -0.0445 1.7305 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1561 2.1321 -0.0895 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8437 -0.1033 1.3512 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1226 2.1758 -1.0191 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5902 3.5536 0.7460 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8889 -0.1737 0.2992 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1156 -1.0514 -0.1604 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0221 1.2768 -0.2687 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4736 -0.8005 -0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1613 -2.4842 0.3864 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4743 -0.3638 0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8838 -0.9681 -1.3321 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3055 -1.2037 1.0351 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5474 -1.7746 0.7570 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1258 -1.5391 -1.6102 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4417 2.9535 0.9564 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9576 -1.9423 -0.5656 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9664 3.0495 -0.4660 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0073 -1.1754 -1.2481 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8505 1.8270 0.1934 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2061 1.2566 -1.3501 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1852 -2.4925 1.4810 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0557 -3.0096 0.0339 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2881 -3.0590 0.0627 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6652 0.6599 1.9270 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0250 -1.0947 2.0780 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4449 -1.6690 -2.6400 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2000 3.0720 1.8180 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2921 -0.4028 2.1479 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7247 0.3552 1.5588 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9245 -2.3868 -0.7817 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8848 3.3270 -0.9616 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 2 0 0 0 0
2 15 1 0 0 0 0
3 17 1 0 0 0 0
4 9 1 0 0 0 0
4 28 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 19 1 0 0 0 0
6 14 1 0 0 0 0
6 32 1 0 0 0 0
6 33 1 0 0 0 0
7 21 2 0 0 0 0
8 19 2 0 0 0 0
8 21 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
10 13 1 0 0 0 0
10 14 1 0 0 0 0
10 22 1 0 0 0 0
11 23 1 0 0 0 0
11 24 1 0 0 0 0
12 15 2 0 0 0 0
12 16 1 0 0 0 0
13 25 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
15 18 1 0 0 0 0
16 17 2 0 0 0 0
16 29 1 0 0 0 0
17 20 1 0 0 0 0
18 20 2 0 0 0 0
18 30 1 0 0 0 0
19 31 1 0 0 0 0
20 34 1 0 0 0 0
21 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R)-3-(2,5-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanethioamide
4.2 InChl
InChI=1S/C13H14F2N4OS/c1-8(12(16)21)13(20,5-19-7-17-6-18-19)10-4-9(14)2-3-11(10)15/h2-4,6-8,20H,5H2,1H3,(H2,16,21)/t8-,13+/m0/s1
4.3 InChlKey
UWVOPVUWKIHGRF-ISVAXAHUSA-N
4.4 Canonical SMILES
CC(C(=S)N)C(CN1C=NC=N1)(C2=C(C=CC(=C2)F)F)O
4.5 lsomeric SMILES
C[C@@H](C(=S)N)[C@](CN1C=NC=N1)(C2=C(C=CC(=C2)F)F)O
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
