3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 0 0 0 0 0 0999 V2000
-4.2508 0.5352 -1.4965 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.2087 -1.7765 -0.6675 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3559 -0.5242 -0.4751 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4307 1.9649 0.3732 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3865 -1.1171 1.7893 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1380 -0.1412 0.9959 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3570 0.5047 -0.0743 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6880 1.1250 0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7122 -0.7912 -0.4328 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3425 1.4693 0.1536 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0343 -0.2641 -0.2067 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0680 0.8380 0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0456 -0.1745 -0.3404 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7341 2.1622 0.2641 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0584 -1.1338 -0.5667 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5613 -1.4812 -0.5478 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4115 -0.0062 -0.0967 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0968 2.9291 -1.0042 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4124 -2.6855 -0.8456 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4457 0.2045 0.7154 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7002 0.5973 -0.5819 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9448 -1.0026 0.7062 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4403 0.1267 1.8036 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3800 -1.3588 0.4553 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0690 2.4839 0.4319 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3763 2.8737 1.0197 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6391 1.7234 0.6979 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3380 -2.1462 -0.8475 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5005 2.2588 -1.7705 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8542 3.6878 -0.7832 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2219 3.4351 -1.4261 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0935 -3.5276 -0.2217 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2922 -2.9745 -1.8949 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4788 -2.5349 -0.6597 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6355 0.9079 -1.0258 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6764 -0.9184 2.0265 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0499 0.5924 2.7141 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3709 0.6380 1.5372 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4383 -2.1424 -0.3040 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8279 -1.7336 1.3799 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9296 -0.4701 0.1355 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 21 1 0 0 0 0
2 9 1 0 0 0 0
2 16 1 0 0 0 0
3 13 1 0 0 0 0
3 22 1 0 0 0 0
4 12 2 0 0 0 0
5 22 2 0 0 0 0
6 17 2 0 0 0 0
6 20 1 0 0 0 0
7 9 2 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
8 10 2 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
9 15 1 0 0 0 0
10 25 1 0 0 0 0
11 12 1 0 0 0 0
11 16 2 0 0 0 0
11 17 1 0 0 0 0
13 15 2 0 0 0 0
14 18 1 0 0 0 0
14 26 1 0 0 0 0
14 27 1 0 0 0 0
15 28 1 0 0 0 0
16 19 1 0 0 0 0
18 29 1 0 0 0 0
18 30 1 0 0 0 0
18 31 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
20 21 2 0 0 0 0
20 23 1 0 0 0 0
21 35 1 0 0 0 0
22 24 1 0 0 0 0
23 36 1 0 0 0 0
23 37 1 0 0 0 0
23 38 1 0 0 0 0
24 39 1 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[6-ethyl-2-methyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl] acetate
4.2 InChl
InChI=1S/C18H17NO4S/c1-5-12-6-13-15(7-14(12)23-11(4)20)22-10(3)16(17(13)21)18-19-9(2)8-24-18/h6-8H,5H2,1-4H3
4.3 InChlKey
TYTWXYSDYBZJEV-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC1=CC2=C(C=C1OC(=O)C)OC(=C(C2=O)C3=NC(=CS3)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
