3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 32 0 0 0 0 0 0 0999 V2000
2.3004 -2.1405 0.0833 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.3308 1.6686 -0.0779 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7951 1.1103 0.0488 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1360 0.4303 0.4281 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6038 0.1415 0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9111 1.7442 -1.3559 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5950 2.2513 1.0789 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4443 -0.8197 -0.3732 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7417 -1.2619 0.0668 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7071 0.6682 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4053 -2.0801 0.0751 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8351 -0.1535 0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6838 -1.5300 0.0463 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1652 0.4330 -0.0404 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4000 -0.4616 -0.0421 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1484 0.1886 1.5008 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9578 1.1439 0.2782 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3961 -0.6438 -1.4513 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4589 -1.1636 -0.1473 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7919 2.3928 -1.4258 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9885 0.9857 -2.1424 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0361 2.3602 -1.5947 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3983 1.8499 2.0801 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4886 2.8838 1.1424 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7635 2.9145 0.8191 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8451 1.7456 -0.0465 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3150 -3.1650 0.0971 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5277 -2.2123 0.0508 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4404 -1.0520 0.8769 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4001 -1.1044 -0.9261 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2963 0.1657 -0.0805 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 9 1 0 0 0 0
2 14 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
4 8 1 0 0 0 0
4 16 1 0 0 0 0
4 17 1 0 0 0 0
5 9 2 0 0 0 0
5 10 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
9 11 1 0 0 0 0
10 12 2 0 0 0 0
10 26 1 0 0 0 0
11 13 2 0 0 0 0
11 27 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
13 28 1 0 0 0 0
14 15 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethanone
4.2 InChl
InChI=1S/C13H16OS/c1-9(14)10-4-5-12-11(8-10)13(2,3)6-7-15-12/h4-5,8H,6-7H2,1-3H3
4.3 InChlKey
DHIVJYNSSSHXRG-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)C1=CC2=C(C=C1)SCCC2(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
