3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 34 0 0 0 0 0 0 0999 V2000
1.9107 0.6373 -0.4629 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4577 -1.4985 -0.2186 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5462 0.6155 -0.3430 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2322 0.5714 -0.0969 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6208 -0.4576 0.1041 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1764 -0.4446 0.2095 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9624 0.0085 0.5756 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1301 -0.6034 -0.2927 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1666 1.8123 -0.2703 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5194 -0.6254 -0.1697 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5558 1.7902 -0.1471 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6808 0.5484 0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4345 -1.5424 -0.7834 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4229 0.1551 0.8054 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4210 -0.4974 0.4649 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9104 -0.4695 0.5937 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1095 -0.8523 0.9923 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6856 -1.2528 -0.6417 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9194 0.8104 1.3122 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3832 -1.5566 -0.3785 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3554 2.7645 -0.3084 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0059 -1.5965 -0.1610 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0942 2.7332 -0.0905 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1954 1.4679 -0.2402 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0339 -1.1601 -1.6166 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9910 -2.3558 -0.3056 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5286 -1.9770 -1.2088 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9994 -0.6136 1.3305 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0511 0.5837 0.0176 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2019 0.9520 1.5233 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9510 -1.4257 0.7765 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1965 -0.6540 1.6338 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3341 0.4883 0.2756 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4227 -1.4717 -0.1016 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 16 1 0 0 0 0
2 34 1 0 0 0 0
3 8 2 0 0 0 0
3 9 1 0 0 0 0
4 10 2 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
5 7 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
6 7 2 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
7 19 1 0 0 0 0
8 10 1 0 0 0 0
8 20 1 0 0 0 0
9 11 2 0 0 0 0
9 21 1 0 0 0 0
10 22 1 0 0 0 0
11 23 1 0 0 0 0
12 15 2 0 0 0 0
12 24 1 0 0 0 0
13 25 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
15 16 1 0 0 0 0
15 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-3-[4-(3-methylbut-2-enoxy)phenyl]prop-2-en-1-ol
4.2 InChl
InChI=1S/C14H18O2/c1-12(2)9-11-16-14-7-5-13(6-8-14)4-3-10-15/h3-9,15H,10-11H2,1-2H3/b4-3+
4.3 InChlKey
ROCWIPIJKMWFFA-ONEGZZNKSA-N
4.4 Canonical SMILES
CC(=CCOC1=CC=C(C=C1)C=CCO)C
4.5 lsomeric SMILES
CC(=CCOC1=CC=C(C=C1)/C=C/CO)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
