3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 45 0 1 0 0 0 0 0999 V2000
0.9128 -3.6333 1.3143 S 0 0 0 0 0 0 0 0 0 0 0 0
1.9162 -0.9963 0.3095 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0388 -1.6225 -2.3205 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9545 0.9311 -0.2475 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3076 1.3224 1.7275 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6865 1.1696 -0.6022 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7003 -2.0751 -0.0698 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5259 -2.8474 -0.2807 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1568 -2.0387 1.3226 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0084 -2.3981 2.2486 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6909 -1.9576 -0.7051 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4292 -1.5886 -1.1519 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7722 -0.9851 -0.8239 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4189 0.2195 -0.0838 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7006 0.4865 -0.5543 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1109 1.3784 0.6289 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2435 0.2899 -1.2067 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6278 2.6073 0.2188 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7604 1.5188 -1.6166 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4525 2.6775 -0.9040 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0597 2.3293 0.0396 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5023 2.6601 0.3578 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0418 2.5521 2.3995 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3399 -3.6128 -1.0415 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5614 -1.0523 1.5689 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9692 -2.7699 1.4198 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3634 -2.7957 3.2032 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6302 -1.5343 2.4518 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4333 -1.4868 -1.6619 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5979 -2.5582 -0.8478 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2494 -1.4968 0.0153 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4151 -1.1367 -1.6999 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5331 -0.5903 -1.7729 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4319 3.5473 0.7231 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4082 1.5731 -2.4868 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8568 3.6337 -1.2234 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7308 2.9066 -0.8317 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4252 2.5741 0.8987 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6192 3.7239 0.5828 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8511 2.0766 1.2163 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1516 2.4036 -0.4858 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9556 2.9919 2.8135 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4950 3.2519 1.7583 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3880 2.3209 3.2470 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 10 1 0 0 0 0
2 11 1 0 0 0 0
2 14 1 0 0 0 0
3 12 2 0 0 0 0
4 15 1 0 0 0 0
4 21 1 0 0 0 0
5 16 1 0 0 0 0
5 23 1 0 0 0 0
6 15 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
8 11 1 0 0 0 0
8 24 1 0 0 0 0
9 10 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 13 1 0 0 0 0
13 15 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 16 1 0 0 0 0
14 17 2 0 0 0 0
16 18 2 0 0 0 0
17 19 1 0 0 0 0
17 33 1 0 0 0 0
18 20 1 0 0 0 0
18 34 1 0 0 0 0
19 20 2 0 0 0 0
19 35 1 0 0 0 0
20 36 1 0 0 0 0
21 22 1 0 0 0 0
21 37 1 0 0 0 0
21 38 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 42 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 3-[2-[(2-methoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]-3-oxopropanoate
4.2 InChl
InChI=1S/C16H21NO5S/c1-3-21-16(19)10-14(18)17-8-9-23-15(17)11-22-13-7-5-4-6-12(13)20-2/h4-7,15H,3,8-11H2,1-2H3
4.3 InChlKey
WSYVIAQNTFPTBI-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)CC(=O)N1CCSC1COC2=CC=CC=C2OC
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
