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
-1.8671 3.2343 -0.2455 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.2783 -1.4895 0.3115 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0812 -2.9199 0.1656 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2947 -0.5734 -1.0466 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4721 -1.5666 -0.1770 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5880 0.7189 -0.4687 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3134 0.9550 0.8410 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1243 1.2276 -0.1285 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3584 2.6546 -0.4595 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6005 1.1019 0.4781 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5743 1.8018 1.3776 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2345 -0.3561 0.2039 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2209 1.8749 0.7156 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2112 1.3465 0.1063 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9722 0.5383 0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9061 -0.8431 0.1418 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2708 -1.1038 -0.6185 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3232 2.5532 -0.5518 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0949 -1.5606 0.0685 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2984 -0.8857 -0.1032 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2593 0.4963 -0.1954 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9963 -2.5655 -0.8597 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4780 1.2708 -0.3755 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6537 -2.4331 -0.6914 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2062 -3.4769 1.4723 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5806 1.1424 0.9696 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7074 1.6405 -0.4719 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4783 1.2578 2.3253 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9350 2.8062 1.6309 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2946 -0.4167 -0.3538 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1129 -0.8912 1.1524 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3911 3.0631 -1.1838 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8388 -3.0154 -1.3923 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8701 -3.0800 0.0960 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0965 -2.6723 -1.4696 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2328 -2.1829 -1.6715 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7433 -2.4187 -0.7744 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3528 -3.4406 -0.3919 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2285 -0.9648 -0.2349 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1629 -3.1933 1.9221 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1705 -4.5662 1.3847 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3796 -3.1506 2.1114 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1751 3.2418 -0.5915 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4603 3.1232 -0.3938 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 18 1 0 0 0 0
2 16 1 0 0 0 0
2 24 1 0 0 0 0
3 19 1 0 0 0 0
3 25 1 0 0 0 0
4 17 2 0 0 0 0
5 20 1 0 0 0 0
5 39 1 0 0 0 0
6 23 2 0 0 0 0
7 13 2 0 0 0 0
7 14 1 0 0 0 0
8 15 1 0 0 0 0
8 21 2 0 0 0 0
9 23 1 0 0 0 0
9 43 1 0 0 0 0
9 44 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 13 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 17 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
14 15 1 0 0 0 0
14 18 2 0 0 0 0
15 16 2 0 0 0 0
16 19 1 0 0 0 0
17 22 1 0 0 0 0
18 32 1 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
21 23 1 0 0 0 0
22 33 1 0 0 0 0
22 34 1 0 0 0 0
22 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 40 1 0 0 0 0
25 41 1 0 0 0 0
25 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-hydroxy-4,5-dimethoxy-6-[2-(4-oxopentyl)-1,3-thiazol-4-yl]pyridine-2-carboxamide
4.2 InChl
InChI=1S/C16H19N3O5S/c1-8(20)5-4-6-10-18-9(7-25-10)11-14(23-2)15(24-3)13(21)12(19-11)16(17)22/h7,21H,4-6H2,1-3H3,(H2,17,22)
4.3 InChlKey
YHUKJOZKFWSOQJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)CCCC1=NC(=CS1)C2=C(C(=C(C(=N2)C(=O)N)O)OC)OC
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
