3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 41 0 0 0 0 0 0 0999 V2000
3.0047 1.3861 -1.6763 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.3864 0.6336 -1.8804 S 0 0 0 0 0 0 0 0 0 0 0 0
3.5581 -0.9565 0.0554 F 0 0 0 0 0 0 0 0 0 0 0 0
2.7094 -2.5846 1.2099 F 0 0 0 0 0 0 0 0 0 0 0 0
2.7735 -2.7121 -0.9599 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.0990 -2.2807 0.9668 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.8500 -3.7804 0.0219 F 0 0 0 0 0 0 0 0 0 0 0 0
2.7139 1.4661 0.9347 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3198 0.6810 0.7466 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1331 -2.0707 -0.0083 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5462 2.8824 1.0684 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4117 2.1773 -0.2957 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2201 0.6837 -0.1942 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0588 0.1605 -0.1114 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3250 -0.1503 -0.1853 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7700 2.7700 1.8417 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6872 2.2992 1.9058 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1812 -1.2167 -0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0960 -1.5136 -0.0914 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2356 1.0209 -0.1179 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6800 0.3807 -0.2709 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5297 -1.8537 0.0714 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2393 -2.4753 -0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6878 3.0281 -1.3632 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4953 2.0248 -1.5710 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4025 2.6401 -0.8644 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2920 2.4176 -0.9003 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7494 3.9462 0.8924 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5787 3.2562 1.2936 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9595 1.7587 2.2048 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6763 3.3682 2.7593 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6875 2.7985 2.8848 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6472 2.5785 1.4700 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5715 1.2400 2.1398 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8150 -2.3954 -1.0028 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4431 2.9835 -0.5741 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8948 3.7194 -1.0660 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1579 3.4057 -2.2749 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9377 2.8729 -1.1647 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9639 2.3313 -2.5097 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2805 1.7377 -0.8667 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 24 1 0 0 0 0
2 21 1 0 0 0 0
2 25 1 0 0 0 0
3 22 1 0 0 0 0
4 22 1 0 0 0 0
5 22 1 0 0 0 0
6 23 1 0 0 0 0
7 23 1 0 0 0 0
8 20 2 0 0 0 0
9 21 2 0 0 0 0
10 18 1 0 0 0 0
10 19 2 0 0 0 0
11 12 1 0 0 0 0
11 16 1 0 0 0 0
11 17 1 0 0 0 0
11 28 1 0 0 0 0
12 13 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
13 14 1 0 0 0 0
13 15 2 0 0 0 0
14 18 2 0 0 0 0
14 20 1 0 0 0 0
15 19 1 0 0 0 0
15 21 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
18 22 1 0 0 0 0
19 23 1 0 0 0 0
23 35 1 0 0 0 0
24 36 1 0 0 0 0
24 37 1 0 0 0 0
24 38 1 0 0 0 0
25 39 1 0 0 0 0
25 40 1 0 0 0 0
25 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-S,5-S-dimethyl 2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3,5-dicarbothioate
4.2 InChl
InChI=1S/C15H16F5NO2S2/c1-6(2)5-7-8(13(22)24-3)10(12(16)17)21-11(15(18,19)20)9(7)14(23)25-4/h6,12H,5H2,1-4H3
4.3 InChlKey
YUBJPYNSGLJZPQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)CC1=C(C(=NC(=C1C(=O)SC)C(F)(F)F)C(F)F)C(=O)SC
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
