3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 47 0 1 0 0 0 0 0999 V2000
-3.8839 1.1887 1.1671 S 0 0 0 0 0 0 0 0 0 0 0 0
1.6202 -2.6780 0.2802 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6970 0.2762 -2.1153 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9296 2.7137 1.8002 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6952 4.1370 -0.9993 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9062 -1.0274 0.6740 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9911 1.5742 -0.2242 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3112 0.5133 -1.0795 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9507 0.3500 -0.4456 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7988 -1.1518 -0.2819 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3553 -1.5588 -0.1325 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2941 0.7075 -1.0403 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9025 -2.1350 -0.2532 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7775 -1.6255 1.1354 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5969 -1.8684 -1.2617 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5004 -2.3544 -0.7954 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3165 -2.3116 0.1450 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4416 -2.0019 1.2741 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2611 -2.2448 -1.1229 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4431 1.9598 0.9709 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1095 0.2890 0.2384 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6839 -1.3035 2.0939 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0886 1.2859 1.2006 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2874 2.5973 0.7834 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4982 2.8681 -0.5641 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5008 1.8005 -1.4473 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1802 0.7795 -1.0960 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2050 -1.6713 -1.1609 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3924 -1.5383 0.5581 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2366 -3.0459 0.2594 H 1 0 0 0 0 0 0 0 0 0 0 0
4.6102 -1.9806 -1.0764 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.3565 -1.4015 2.0268 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0371 -1.8238 -2.2544 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5113 -3.1897 -1.5048 H 1 0 0 0 0 0 0 0 0 0 0 0
2.1848 -1.4431 -1.3197 H 1 0 0 0 0 0 0 0 0 0 0 0
0.0030 -2.0543 2.2642 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2849 -2.5052 -2.0248 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9067 1.9128 -0.5019 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5464 -2.3763 2.2723 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5470 -1.0007 2.6972 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7754 -0.8106 2.4578 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9278 1.1225 2.2591 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2761 3.3999 1.5158 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6603 1.9529 -2.5101 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6582 4.7397 -0.2367 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 20 1 0 0 0 0
2 16 1 0 0 0 0
2 17 1 0 0 0 0
3 12 2 0 0 0 0
4 20 2 0 0 0 0
5 25 1 0 0 0 0
5 45 1 0 0 0 0
6 13 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 12 1 0 0 0 0
7 20 1 0 0 0 0
7 38 1 0 0 0 0
8 21 2 0 0 0 0
8 26 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 27 1 0 0 0 0
10 11 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 14 2 0 0 0 0
11 15 1 0 0 0 0
13 16 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 18 1 0 0 0 0
14 32 1 0 0 0 0
15 19 2 0 0 0 0
15 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 36 1 0 0 0 0
19 37 1 0 0 0 0
21 23 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
23 24 2 0 0 0 0
23 42 1 0 0 0 0
24 25 1 0 0 0 0
24 43 1 0 0 0 0
25 26 2 0 0 0 0
26 44 1 0 0 0 0
M ISO 4 30 2 31 2 34 2 35 2
4. 国际命名与标识
4.1 IUPAC Name
5-[[4-[1,1,2,2-tetradeuterio-2-[(5-hydroxypyridin-2-yl)-methylamino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
4.2 InChl
InChI=1S/C18H19N3O4S/c1-21(16-7-4-13(22)11-19-16)8-9-25-14-5-2-12(3-6-14)10-15-17(23)20-18(24)26-15/h2-7,11,15,22H,8-10H2,1H3,(H,20,23,24)/i8D2,9D2
4.3 InChlKey
AGQGGZNSVNKGDU-LZMSFWOYSA-N
4.4 Canonical SMILES
CN(CCOC1=CC=C(C=C1)CC2C(=O)NC(=O)S2)C3=NC=C(C=C3)O
4.5 lsomeric SMILES
[2H]C([2H])(C([2H])([2H])OC1=CC=C(C=C1)CC2C(=O)NC(=O)S2)N(C)C3=NC=C(C=C3)O
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
