3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 45 0 0 0 0 0 0 0999 V2000
-0.9782 1.9863 0.3093 S 0 0 0 0 0 0 0 0 0 0 0 0
0.9882 1.9766 -0.2856 S 0 0 0 0 0 0 0 0 0 0 0 0
-5.5101 -1.4466 1.4129 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4953 -1.4516 -1.4234 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4183 -2.4421 0.4285 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4130 -2.4461 -0.4082 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4141 1.1720 -1.1245 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4215 1.1729 1.1087 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1527 0.5286 -0.5610 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1694 0.5254 0.5652 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6371 -0.4012 0.3524 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6316 -0.4045 -0.3482 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6943 0.7255 -0.7899 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6988 0.7241 0.8093 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0089 -0.5453 0.5281 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0018 -0.5485 -0.5362 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8475 0.2578 -0.2277 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8470 0.2568 0.2101 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6898 -1.2444 1.1438 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6774 -1.2500 -1.1288 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0744 1.2839 -1.2681 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0831 1.2845 1.2644 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3292 0.1433 -0.0785 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3273 0.1425 0.0475 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1430 -0.2163 -0.6998 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5393 1.0545 -1.8253 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1500 -0.2199 0.7289 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5574 1.0555 1.8459 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7483 -0.7397 1.3756 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1224 -1.5151 2.1138 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7268 -0.7521 -1.3351 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0638 -1.5108 -2.1198 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7610 2.0276 -1.9945 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7739 2.0290 1.9911 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6364 0.3820 0.9448 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8412 0.8459 -0.7454 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6697 -0.8633 -0.3418 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6178 0.3705 -0.9830 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8504 0.8443 0.7057 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6632 -0.8680 0.3015 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4795 -1.4299 1.4231 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8591 -2.1705 -1.5642 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8111 -2.9698 0.9749 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2513 -2.7886 -0.0546 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 13 1 0 0 0 0
2 14 1 0 0 0 0
3 15 1 0 0 0 0
3 41 1 0 0 0 0
4 16 1 0 0 0 0
4 42 1 0 0 0 0
5 19 1 0 0 0 0
5 43 1 0 0 0 0
6 20 1 0 0 0 0
6 44 1 0 0 0 0
7 17 2 0 0 0 0
7 21 1 0 0 0 0
8 18 2 0 0 0 0
8 22 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
9 21 2 0 0 0 0
10 12 1 0 0 0 0
10 14 1 0 0 0 0
10 22 2 0 0 0 0
11 15 2 0 0 0 0
11 19 1 0 0 0 0
12 16 2 0 0 0 0
12 20 1 0 0 0 0
13 25 1 0 0 0 0
13 26 1 0 0 0 0
14 27 1 0 0 0 0
14 28 1 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
17 23 1 0 0 0 0
18 24 1 0 0 0 0
19 29 1 0 0 0 0
19 30 1 0 0 0 0
20 31 1 0 0 0 0
20 32 1 0 0 0 0
21 33 1 0 0 0 0
22 34 1 0 0 0 0
23 35 1 0 0 0 0
23 36 1 0 0 0 0
23 37 1 0 0 0 0
24 38 1 0 0 0 0
24 39 1 0 0 0 0
24 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[[[5-hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methyldisulfanyl]methyl]-4-(hydroxymethyl)-2-methylpyridin-3-ol
4.2 InChl
InChI=1S/C16H20N2O4S2/c1-9-15(21)13(5-19)11(3-17-9)7-23-24-8-12-4-18-10(2)16(22)14(12)6-20/h3-4,19-22H,5-8H2,1-2H3
4.3 InChlKey
SIXLXDIJGIWWFU-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=NC=C(C(=C1O)CO)CSSCC2=CN=C(C(=C2CO)O)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
