3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 50 0 0 0 0 0 0 0999 V2000
0.7033 -2.5891 0.0155 S 0 0 0 0 0 0 0 0 0 0 0 0
1.4903 2.6847 -0.0024 S 0 0 0 0 0 0 0 0 0 0 0 0
6.3200 0.3416 -0.0078 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3191 0.0145 0.0046 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9812 -1.9264 -0.0179 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3939 -1.9753 0.0451 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5623 -2.9634 0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0480 -2.7070 0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9323 -2.2820 0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8881 -1.7150 0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6028 3.3132 0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1015 3.6130 0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4278 4.5995 -0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2878 2.3219 0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0952 -3.2574 -0.0902 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9191 4.3045 -0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8584 -1.2225 0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1936 1.0455 -0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2161 -1.4844 -0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0839 -0.3980 -0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5709 0.8944 -0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5221 -0.6123 -0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4651 -1.3459 0.9403 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4596 -1.3102 -0.8245 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4990 -3.6254 0.8920 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4737 -3.6016 -0.8687 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9831 -3.3554 0.9155 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9967 -3.3527 -0.8532 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0466 -1.6804 0.9163 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9848 -1.5884 -0.8411 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9448 -1.0755 0.9100 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9556 -1.0806 -0.8682 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8544 2.7375 0.9261 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8611 2.6899 -0.8381 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8467 4.2194 0.8893 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8622 4.2085 -0.8793 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1924 5.2158 0.8684 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1679 5.1859 -0.8961 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5303 1.7336 0.9006 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5409 1.7295 -0.8772 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0974 -3.9469 0.7599 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0345 -3.8468 -1.0105 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0466 -2.7164 -0.0936 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1923 3.7176 -0.9083 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2191 3.7444 0.8660 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4900 5.2380 -0.0483 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5431 -2.5160 -0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2261 1.7603 -0.0166 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9811 -2.1026 -0.0159 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4047 -2.7578 -0.0219 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 17 1 0 0 0 0
2 14 1 0 0 0 0
2 18 1 0 0 0 0
3 22 2 0 0 0 0
4 17 1 0 0 0 0
4 18 2 0 0 0 0
5 22 1 0 0 0 0
5 49 1 0 0 0 0
5 50 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 9 1 0 0 0 0
7 25 1 0 0 0 0
7 26 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 15 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 14 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 16 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 19 2 0 0 0 0
18 21 1 0 0 0 0
19 20 1 0 0 0 0
19 47 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-hexylsulfanyl-6-pentylsulfanylpyridine-4-carboxamide
4.2 InChl
InChI=1S/C17H28N2OS2/c1-3-5-7-9-11-22-16-13-14(17(18)20)12-15(19-16)21-10-8-6-4-2/h12-13H,3-11H2,1-2H3,(H2,18,20)
4.3 InChlKey
MVBWUKOEFFRAFK-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCSC1=CC(=CC(=N1)SCCCCC)C(=O)N
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
