3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 33 0 0 0 0 0 0 0999 V2000
1.4695 -2.0973 0.5377 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2800 -0.3761 -0.6320 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5607 0.1678 -1.2138 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1233 -0.2495 -0.4198 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9299 0.2407 -0.9501 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2965 -1.4832 0.2163 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4172 0.4094 -0.7600 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3003 1.0478 -0.2457 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1068 -1.3568 0.4285 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8969 -1.9737 0.7466 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5702 0.9206 0.1844 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1543 1.9253 1.1416 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5114 -0.1841 -0.2044 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7884 1.5106 0.1989 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8804 1.4983 0.9718 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1607 -0.6654 -1.5902 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3315 0.7685 -2.1040 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9448 1.1062 -1.6083 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3641 0.8337 -1.7711 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2122 -0.3465 -0.8104 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7276 1.9033 0.1126 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0295 -1.7478 0.8491 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8987 -2.8351 1.4091 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4609 1.4311 2.0694 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0318 2.4062 0.6970 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4423 2.7143 1.4060 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3921 0.2334 -0.7041 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8470 -0.7211 0.6892 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0751 -0.9231 -0.8781 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1289 2.3738 0.2478 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2849 -2.8419 1.1355 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0929 2.3289 1.6359 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5755 0.6662 0.9574 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 31 1 0 0 0 0
2 3 1 0 0 0 0
2 5 1 0 0 0 0
2 6 2 0 0 0 0
3 8 1 0 0 0 0
3 16 1 0 0 0 0
3 17 1 0 0 0 0
4 5 2 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
5 18 1 0 0 0 0
6 10 1 0 0 0 0
7 14 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
8 11 2 0 0 0 0
8 21 1 0 0 0 0
9 10 2 0 0 0 0
9 22 1 0 0 0 0
10 23 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
12 24 1 0 0 0 0
12 25 1 0 0 0 0
12 26 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
14 15 2 0 0 0 0
14 30 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(3-methylbut-2-enyl)-4-prop-2-enylphenol
4.2 InChl
InChI=1S/C14H18O/c1-4-5-12-7-9-14(15)13(10-12)8-6-11(2)3/h4,6-7,9-10,15H,1,5,8H2,2-3H3
4.3 InChlKey
ZLTVIWHUNXKVML-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1=C(C=CC(=C1)CC=C)O)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
