3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 61 0 1 0 0 0 0 0999 V2000
-4.5147 -1.7839 -0.7418 S 0 0 0 0 0 0 0 0 0 0 0 0
3.8001 1.4788 -0.5522 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4368 2.8248 -0.1607 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5710 -3.8323 0.7548 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2016 0.0960 1.2932 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2765 -3.6813 -1.1975 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9275 -1.8615 0.0927 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7411 2.2344 0.0656 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5994 1.9012 1.5596 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3504 0.4153 1.7764 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2912 -0.3946 0.9346 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9438 0.1721 -0.1664 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4411 2.0034 -0.7197 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1409 3.7104 -0.0766 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5010 -1.7483 1.2309 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8205 -0.5977 -0.9365 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0316 -1.9402 -0.6261 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3693 -2.5166 0.4551 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8035 -2.3944 2.3883 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5418 0.0208 -2.0938 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9703 -2.7655 -1.4477 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8565 2.3636 -0.2224 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4692 1.4331 -0.3464 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7586 2.7233 0.7695 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2418 1.5453 -1.2756 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8726 0.9334 -0.4131 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0496 -0.3995 0.3098 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0713 2.2557 0.7072 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5546 1.0778 -1.3379 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5031 -0.6646 0.6317 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0561 -2.6089 -0.6550 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8064 2.4881 2.0372 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5366 2.1642 2.0708 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3167 0.1603 1.5164 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4916 0.2046 2.8425 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1849 0.9370 -0.6894 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5869 2.2679 -1.7751 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1202 3.8900 0.3829 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2454 3.9880 -1.1320 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4176 4.3863 0.3908 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8339 -3.4878 2.3499 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2674 -2.0806 3.3291 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7409 -2.1290 2.4040 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6091 0.1172 -1.8682 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4084 -0.5796 -3.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1783 1.0204 -2.3508 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5950 -3.4018 -0.8102 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4059 -3.3973 -2.1414 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6850 -2.1783 -2.0298 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9225 -4.3102 -0.0128 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5266 1.6920 0.0395 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2133 0.8782 -1.4565 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4511 3.3627 1.5918 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5701 1.2738 -2.0840 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4920 -0.4380 1.2525 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7731 2.5378 1.4876 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8525 0.4547 -2.1766 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8804 -2.1786 0.2392 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
1 31 1 0 0 0 0
2 8 1 0 0 0 0
2 12 1 0 0 0 0
3 13 1 0 0 0 0
3 22 1 0 0 0 0
4 18 1 0 0 0 0
4 50 1 0 0 0 0
5 30 2 0 0 0 0
6 31 2 0 0 0 0
7 30 1 0 0 0 0
7 31 1 0 0 0 0
7 58 1 0 0 0 0
8 9 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
9 10 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 11 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 12 2 0 0 0 0
11 15 1 0 0 0 0
12 16 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 18 2 0 0 0 0
15 19 1 0 0 0 0
16 17 2 0 0 0 0
16 20 1 0 0 0 0
17 18 1 0 0 0 0
17 21 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
22 24 2 0 0 0 0
22 25 1 0 0 0 0
23 26 1 0 0 0 0
23 28 2 0 0 0 0
23 29 1 0 0 0 0
24 28 1 0 0 0 0
24 53 1 0 0 0 0
25 29 2 0 0 0 0
25 54 1 0 0 0 0
26 27 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
27 30 1 0 0 0 0
27 55 1 0 0 0 0
28 56 1 0 0 0 0
29 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[[4-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
4.2 InChl
InChI=1S/C24H27NO5S/c1-13-14(2)21-18(15(3)20(13)26)9-10-24(4,30-21)12-29-17-7-5-16(6-8-17)11-19-22(27)25-23(28)31-19/h5-8,19,26H,9-12H2,1-4H3,(H,25,27,28)
4.3 InChlKey
GXPHKUHSUJUWKP-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C2=C(CCC(O2)(C)COC3=CC=C(C=C3)CC4C(=O)NC(=O)S4)C(=C1O)C)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
