3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 0 0 0 0 0 0999 V2000
6.3424 -0.6327 0.0718 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.9341 1.1878 -0.5753 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7994 -2.1160 1.0565 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3848 -2.2629 -0.9174 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9942 0.6873 0.2677 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6412 -0.4894 1.1468 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4078 -0.5015 0.2887 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7082 0.5864 -0.5334 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4354 1.8620 1.1488 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1385 0.2887 -0.6719 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4308 -1.0513 1.1612 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1203 -1.0512 0.2624 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7292 1.1209 -1.3753 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1443 -0.5158 -0.5793 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4487 0.5698 -1.3977 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2006 -1.0739 -0.6207 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3575 -0.1850 -0.2643 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6099 -0.6649 -0.2617 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8056 0.1224 0.0876 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8855 1.4499 0.4469 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2262 1.8524 0.7124 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1198 0.8173 0.5461 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4141 -0.8934 1.7962 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7098 2.7286 0.5357 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6157 2.1919 1.7984 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2919 1.6029 1.7809 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4251 1.1281 -1.3164 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0266 -0.0410 -0.1214 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8287 -0.5221 -1.3424 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2172 -1.8946 1.8064 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9586 1.9669 -2.0181 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2968 0.9957 -2.0645 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1282 -2.3742 0.9367 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1292 0.8412 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7840 -1.7051 -0.5286 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0368 2.1178 0.5215 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5205 2.8503 1.0101 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1920 0.8432 0.6805 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 22 1 0 0 0 0
2 5 1 0 0 0 0
2 8 1 0 0 0 0
3 12 1 0 0 0 0
3 33 1 0 0 0 0
4 16 2 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
6 11 2 0 0 0 0
6 23 1 0 0 0 0
7 8 2 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
8 13 1 0 0 0 0
9 24 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
10 29 1 0 0 0 0
11 30 1 0 0 0 0
12 14 2 0 0 0 0
13 15 2 0 0 0 0
13 31 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
15 32 1 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
17 34 1 0 0 0 0
18 19 1 0 0 0 0
18 35 1 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
20 36 1 0 0 0 0
21 22 2 0 0 0 0
21 37 1 0 0 0 0
22 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-1-(5-hydroxy-2,2-dimethylchromen-6-yl)-3-thiophen-2-ylprop-2-en-1-one
4.2 InChl
InChI=1S/C18H16O3S/c1-18(2)10-9-14-16(21-18)8-6-13(17(14)20)15(19)7-5-12-4-3-11-22-12/h3-11,20H,1-2H3/b7-5+
4.3 InChlKey
OMVURDVBYIJCOI-FNORWQNLSA-N
4.4 Canonical SMILES
CC1(C=CC2=C(O1)C=CC(=C2O)C(=O)C=CC3=CC=CS3)C
4.5 lsomeric SMILES
CC1(C=CC2=C(O1)C=CC(=C2O)C(=O)/C=C/C3=CC=CS3)C
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
