3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 50 0 1 0 0 0 0 0999 V2000
3.1844 1.3995 -0.9159 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.4593 0.1616 -0.3516 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4534 -2.0403 0.3049 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2691 0.0921 -0.0616 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3432 -2.4464 -0.1649 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9874 2.5587 0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5193 -1.1686 0.0652 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3721 1.2020 0.1677 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1348 0.0534 -0.0443 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5739 -0.1678 0.5857 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1888 -1.3162 0.3736 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0176 1.0913 0.4827 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0223 -0.2859 0.9210 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4396 -3.6859 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9225 -2.4406 -1.5962 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5332 -2.6066 0.8082 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9427 3.6164 -0.4085 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1821 2.6758 -0.9399 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5499 3.0309 1.4382 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9075 -0.2933 -0.3225 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2735 -0.8651 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9085 1.4350 -0.4170 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3354 -2.2574 0.4671 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5966 1.9581 0.6967 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3195 0.5005 1.6290 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1695 -1.2171 1.4865 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0420 -3.7802 1.0299 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6217 -3.7221 -0.7180 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0222 -4.6006 -0.1624 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7101 -1.6991 -1.7539 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3670 -3.4145 -1.8355 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1370 -2.2527 -2.3381 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3054 -1.8440 0.6761 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1929 -2.5478 1.8488 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0248 -3.5776 0.6740 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4228 4.5811 -0.6149 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1842 3.8302 0.3522 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4393 3.3002 -1.3299 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3756 3.7277 -1.1882 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9666 2.1676 -1.8868 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1339 2.3191 -0.5355 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7573 3.0639 2.1949 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9865 4.0336 1.3669 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3246 2.3495 1.8075 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4774 -0.8879 -1.1360 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8981 0.5123 0.4436 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0523 2.0775 0.4555 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5525 1.7719 -1.2330 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2318 -0.1489 0.1524 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 22 1 0 0 0 0
2 9 1 0 0 0 0
2 46 1 0 0 0 0
3 21 2 0 0 0 0
4 21 1 0 0 0 0
4 22 1 0 0 0 0
4 49 1 0 0 0 0
5 7 1 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
5 16 1 0 0 0 0
6 8 1 0 0 0 0
6 17 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
7 9 2 0 0 0 0
7 11 1 0 0 0 0
8 9 1 0 0 0 0
8 12 2 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
11 23 1 0 0 0 0
12 24 1 0 0 0 0
13 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
14 29 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 21 1 0 0 0 0
20 45 1 0 0 0 0
22 47 1 0 0 0 0
22 48 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-thiazolidin-4-one
4.2 InChl
InChI=1S/C18H27NO2S/c1-17(2,3)12-7-11(9-14-16(21)19-10-22-14)8-13(15(12)20)18(4,5)6/h7-8,14,20H,9-10H2,1-6H3,(H,19,21)
4.3 InChlKey
ILMMRHUILQOQGP-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CC2C(=O)NCS2
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
