3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 32 0 1 0 0 0 0 0999 V2000
-1.9901 -1.0163 -0.0306 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9754 0.5434 1.2187 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9464 0.0652 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1453 0.5732 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6549 -0.7266 -0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3675 1.4602 0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7992 -0.1493 1.2568 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8194 -0.0979 -1.2494 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0556 1.7051 0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1070 -0.3233 -0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2407 0.7709 0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5828 -0.1059 0.0041 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2147 -1.8205 -0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5941 -1.6183 -0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0637 0.7402 -1.1787 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0571 2.3008 0.0405 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2428 -1.1519 1.2612 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1842 -0.0811 2.1623 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6082 0.5853 1.3348 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2191 0.0079 -2.1611 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2632 -1.0998 -1.2879 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6296 0.6387 -1.2838 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6669 2.7162 0.0464 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6395 1.7826 0.0480 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1072 -1.0685 -0.0231 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1772 -2.8342 -0.0634 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2548 -2.4808 -0.0493 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6919 1.7691 -1.1239 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7524 0.3057 -2.1342 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1572 0.8101 -1.1705 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9421 0.6476 1.1956 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 5 1 0 0 0 0
2 12 1 0 0 0 0
2 31 1 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
4 5 2 0 0 0 0
4 9 1 0 0 0 0
4 11 1 0 0 0 0
5 13 1 0 0 0 0
6 9 2 0 0 0 0
6 16 1 0 0 0 0
7 17 1 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 23 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
10 14 1 0 0 0 0
11 24 1 0 0 0 0
12 15 1 0 0 0 0
12 25 1 0 0 0 0
13 14 2 0 0 0 0
13 26 1 0 0 0 0
14 27 1 0 0 0 0
15 28 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(2,2-dimethylchromen-6-yl)ethanol
4.2 InChl
InChI=1S/C13H16O2/c1-9(14)10-4-5-12-11(8-10)6-7-13(2,3)15-12/h4-9,14H,1-3H3
4.3 InChlKey
ICIIMFRGWJJFIH-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C1=CC2=C(C=C1)OC(C=C2)(C)C)O
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
