3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 49 0 1 0 0 0 0 0999 V2000
-3.0949 -1.0576 0.6784 S 0 0 0 0 0 0 0 0 0 0 0 0
3.6640 -0.4522 0.4307 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9718 2.4620 -0.6398 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6673 -1.5891 0.7892 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0086 0.5150 0.0546 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9906 -2.6837 -0.1186 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8119 2.2559 0.2754 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4983 -1.2286 -0.2121 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9080 1.1040 -0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3714 -0.2086 0.0702 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2722 0.2898 -0.6685 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1912 -1.0227 -0.5788 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5861 1.3532 -0.3889 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6859 0.5562 -1.0621 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8461 -3.6597 -0.4772 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4819 -2.9913 1.3148 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1658 -3.0028 -1.0723 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0789 3.6259 0.1100 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0540 2.2765 -0.6724 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4041 2.2826 1.7242 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6226 0.6149 0.1418 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9166 1.3190 -0.1988 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8124 -0.7587 0.5197 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5162 -1.8014 -0.8262 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1645 2.3479 -0.4723 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7164 1.5116 -1.6044 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0254 -0.1787 -1.8054 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5014 -3.5445 -1.5119 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0034 -3.5838 0.2122 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1958 -4.6975 -0.3942 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4037 -2.4723 1.5897 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6860 -4.0627 1.4314 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7185 -2.7241 2.0555 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1053 -2.5267 -0.7820 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9345 -2.6834 -2.0951 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3680 -4.0805 -1.1003 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7634 4.4571 0.3237 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7262 3.7825 -0.9164 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2403 3.7336 0.8084 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7469 2.1608 -1.7185 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5890 3.2308 -0.5919 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7866 1.4979 -0.4474 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0022 3.1854 1.8953 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5969 2.2681 2.4660 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0503 1.4247 1.9313 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1748 1.1435 0.9911 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1740 -0.5005 -0.3964 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9478 0.8607 -0.1139 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 23 1 0 0 0 0
2 10 1 0 0 0 0
2 47 1 0 0 0 0
3 22 2 0 0 0 0
4 23 2 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
5 48 1 0 0 0 0
6 8 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
6 17 1 0 0 0 0
7 9 1 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
8 10 2 0 0 0 0
8 12 1 0 0 0 0
9 10 1 0 0 0 0
9 13 2 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
12 24 1 0 0 0 0
13 25 1 0 0 0 0
14 21 1 0 0 0 0
14 26 1 0 0 0 0
14 27 1 0 0 0 0
15 28 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
21 22 1 0 0 0 0
21 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1,3-thiazolidine-2,4-dione
4.2 InChl
InChI=1S/C18H25NO3S/c1-17(2,3)11-7-10(8-12(14(11)20)18(4,5)6)9-13-15(21)19-16(22)23-13/h7-8,13,20H,9H2,1-6H3,(H,19,21,22)
4.3 InChlKey
QDYYSPGKYXWGSL-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CC2C(=O)NC(=O)S2
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
