3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
29 29 0 0 0 0 0 0 0999 V2000
-4.3197 -0.0086 0.3729 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4591 0.4301 0.3487 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8629 -1.3927 -0.8632 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9339 1.2481 0.9585 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1623 -0.0029 0.1428 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2451 -0.5882 -0.1668 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1945 -0.7948 -0.3585 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8962 -1.1781 0.9167 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9634 0.1969 -1.0686 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8306 2.4939 0.0886 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9835 -0.1981 0.1961 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2653 -0.9832 1.0981 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3326 0.3920 -0.8872 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5549 -0.4197 -0.1916 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9924 0.8053 -0.5867 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0113 1.1550 1.5442 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7237 1.3791 1.7068 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4285 -1.6771 -0.9496 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3499 -1.7929 1.6279 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4699 0.6605 -1.9195 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0009 2.4255 -0.6210 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7517 2.6572 -0.4807 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6627 3.3758 0.7153 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7671 -1.4454 1.9438 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8292 1.0124 -1.6254 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0460 0.8488 -0.2918 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9585 0.3598 -1.5867 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6152 1.8336 -0.5773 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3807 0.1698 0.1365 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 15 1 0 0 0 0
2 14 1 0 0 0 0
2 29 1 0 0 0 0
3 14 2 0 0 0 0
4 5 1 0 0 0 0
4 10 1 0 0 0 0
4 16 1 0 0 0 0
4 17 1 0 0 0 0
5 7 2 3 0 0 0
5 14 1 0 0 0 0
6 7 1 0 0 0 0
6 8 2 0 0 0 0
6 9 1 0 0 0 0
7 18 1 0 0 0 0
8 12 1 0 0 0 0
8 19 1 0 0 0 0
9 13 2 0 0 0 0
9 20 1 0 0 0 0
10 21 1 0 0 0 0
10 22 1 0 0 0 0
10 23 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
12 24 1 0 0 0 0
13 25 1 0 0 0 0
15 26 1 0 0 0 0
15 27 1 0 0 0 0
15 28 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(4-methoxyphenyl)methylidene]butanoic acid
4.2 InChl
InChI=1S/C12H14O3/c1-3-10(12(13)14)8-9-4-6-11(15-2)7-5-9/h4-8H,3H2,1-2H3,(H,13,14)
4.3 InChlKey
KUPCCVYANAHYEX-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC(=CC1=CC=C(C=C1)OC)C(=O)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
