3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 30 0 0 0 0 0 0 0999 V2000
0.2967 -0.8782 -0.6248 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4122 0.8104 0.5425 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0317 -0.6625 -0.1091 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1957 0.3045 0.0987 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7458 0.0728 -0.4589 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4929 -0.4459 0.4072 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5690 -0.4584 -0.3348 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6428 0.5019 0.5797 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9100 0.8774 -0.5129 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5049 -1.3727 0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2046 1.3048 -0.2175 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7995 -0.9454 0.4304 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1492 0.3934 0.2541 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7373 0.4979 -0.1893 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8741 -1.2649 0.7944 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2679 -1.3764 -0.9081 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9596 0.9935 0.9195 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3282 0.9149 -0.8038 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5290 0.7735 0.3579 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8748 0.6312 -1.3934 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3757 -1.0237 1.3317 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7024 -1.1658 -0.3937 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5774 1.2247 1.3889 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2135 1.6125 -0.9043 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2362 -2.4161 0.2737 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4734 2.3477 -0.3624 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5261 -1.6654 0.7972 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5377 1.2072 -0.0089 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8547 -0.2055 -1.0061 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9312 0.0499 0.8561 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 7 1 0 0 0 0
2 13 1 0 0 0 0
2 30 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 15 1 0 0 0 0
3 16 1 0 0 0 0
4 6 1 0 0 0 0
4 17 1 0 0 0 0
4 18 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
6 8 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 9 2 0 0 0 0
7 10 1 0 0 0 0
8 14 2 0 0 0 0
8 23 1 0 0 0 0
9 11 1 0 0 0 0
9 24 1 0 0 0 0
10 12 2 0 0 0 0
10 25 1 0 0 0 0
11 13 2 0 0 0 0
11 26 1 0 0 0 0
12 13 1 0 0 0 0
12 27 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-hex-5-enoxyphenol
4.2 InChl
InChI=1S/C12H16O2/c1-2-3-4-5-10-14-12-8-6-11(13)7-9-12/h2,6-9,13H,1,3-5,10H2
4.3 InChlKey
FTRUFWMDNAFXGE-UHFFFAOYSA-N
4.4 Canonical SMILES
C=CCCCCOC1=CC=C(C=C1)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
