3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 32 0 0 0 0 0 0 0999 V2000
1.3948 0.5565 -0.6205 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7891 -0.7400 1.2790 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6688 0.2192 0.1551 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0268 0.4427 -0.3592 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0309 -0.7272 -0.6468 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9411 1.2790 0.6964 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6652 -0.6141 -0.9073 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5754 1.3922 0.4357 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6196 0.0804 -0.0581 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0927 0.1017 0.4259 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1826 -0.1030 0.3116 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0222 1.3565 -0.7350 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4456 -0.9242 0.2871 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9821 -0.6104 -0.3029 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9167 -1.0139 0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4412 -0.6954 0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5522 -1.5793 -1.0731 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4212 2.0274 1.3224 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1673 -1.3522 -1.5283 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0089 2.2174 0.8556 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4577 0.6527 1.2904 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5007 2.2089 -0.2856 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7704 1.3194 -1.7997 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0910 1.5660 -0.6424 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0383 -1.7983 0.7932 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6743 -1.1557 -1.1900 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4613 -0.9831 0.9796 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1437 -1.9653 -0.4609 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2970 -0.2170 -0.6116 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0248 -0.3097 -0.8333 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7260 -1.7386 0.1758 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7082 -0.1210 0.9007 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 11 1 0 0 0 0
2 11 2 0 0 0 0
3 5 2 0 0 0 0
3 6 1 0 0 0 0
3 10 1 0 0 0 0
4 7 2 0 0 0 0
4 8 1 0 0 0 0
5 7 1 0 0 0 0
5 17 1 0 0 0 0
6 8 2 0 0 0 0
6 18 1 0 0 0 0
7 19 1 0 0 0 0
8 20 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 13 2 3 0 0 0
10 14 2 3 0 0 0
10 21 1 0 0 0 0
12 22 1 0 0 0 0
12 23 1 0 0 0 0
12 24 1 0 0 0 0
13 15 1 0 0 0 0
13 25 1 0 0 0 0
14 16 1 0 0 0 0
14 26 1 0 0 0 0
15 27 1 0 0 0 0
15 28 1 0 0 0 0
15 29 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4-prop-1-enylphenyl) 2-methylbut-2-enoate
4.2 InChl
InChI=1S/C14H16O2/c1-4-6-12-7-9-13(10-8-12)16-14(15)11(3)5-2/h4-10H,1-3H3
4.3 InChlKey
UCQRFKUYPJOHMR-UHFFFAOYSA-N
4.4 Canonical SMILES
CC=CC1=CC=C(C=C1)OC(=O)C(=CC)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
