3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 0 0 0 0 0 0999 V2000
7.0990 -1.2728 0.6274 S 0 0 0 0 0 0 0 0 0 0 0 0
1.2856 -1.5734 -0.9305 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9764 0.5005 -0.9190 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0198 1.6739 0.8253 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8802 -1.0709 0.4537 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5734 1.0285 -0.4554 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4428 0.6418 0.1037 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0749 0.6696 -0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5321 -0.4714 -0.6212 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1048 1.7082 -0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6479 0.5658 -0.6235 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2577 1.7640 0.2630 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8303 -0.5255 -0.9172 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5166 0.7026 0.2745 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3097 -0.5041 -0.1065 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9695 2.8828 0.2862 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6310 -1.5208 -0.6621 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7274 -0.5369 0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7291 -0.5364 -0.2925 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4481 -1.6790 0.4022 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1513 -0.0710 -0.1238 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7062 0.3745 0.3501 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2622 -0.7748 0.6787 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9258 -1.9752 1.3194 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6765 2.6557 0.7223 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2452 -1.4157 -1.3833 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3972 3.7049 0.7291 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4440 3.2654 -0.6235 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7463 2.5976 1.0033 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0857 -2.4495 -0.9848 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7190 -1.4212 -0.9367 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3243 -0.7698 0.6995 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1136 -2.7040 0.4834 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4624 1.1469 0.3780 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3462 0.0929 1.3426 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7478 -0.5498 -0.2774 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4391 -2.2237 2.2684 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8341 -2.8558 0.6750 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9860 -1.7828 1.5059 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 17 1 0 0 0 0
3 11 1 0 0 0 0
3 19 1 0 0 0 0
4 14 2 0 0 0 0
5 21 1 0 0 0 0
5 23 1 0 0 0 0
6 21 2 0 0 0 0
7 18 1 0 0 0 0
7 22 2 0 0 0 0
8 9 2 0 0 0 0
8 12 1 0 0 0 0
8 14 1 0 0 0 0
9 13 1 0 0 0 0
10 11 1 0 0 0 0
10 12 2 0 0 0 0
10 16 1 0 0 0 0
11 13 2 0 0 0 0
12 25 1 0 0 0 0
13 26 1 0 0 0 0
14 15 1 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
16 27 1 0 0 0 0
16 28 1 0 0 0 0
16 29 1 0 0 0 0
17 30 1 0 0 0 0
18 20 2 0 0 0 0
19 21 1 0 0 0 0
19 31 1 0 0 0 0
19 32 1 0 0 0 0
20 33 1 0 0 0 0
22 34 1 0 0 0 0
23 24 1 0 0 0 0
23 35 1 0 0 0 0
23 36 1 0 0 0 0
24 37 1 0 0 0 0
24 38 1 0 0 0 0
24 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 2-[6-methyl-4-oxo-3-(1,3-thiazol-4-yl)chromen-7-yl]oxyacetate
4.2 InChl
InChI=1S/C17H15NO5S/c1-3-21-16(19)7-23-14-5-15-11(4-10(14)2)17(20)12(6-22-15)13-8-24-9-18-13/h4-6,8-9H,3,7H2,1-2H3
4.3 InChlKey
YUYWJNKONKWHSH-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)COC1=CC2=C(C=C1C)C(=O)C(=CO2)C3=CSC=N3
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
