3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 32 0 1 0 0 0 0 0999 V2000
3.1929 -1.7293 0.3496 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8598 0.9533 0.0545 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5097 -0.1004 1.7015 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6667 0.0054 -1.9075 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1244 -0.2148 0.0949 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0023 -0.2802 0.3793 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5382 -0.6250 0.1091 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8805 -1.1727 0.2302 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5756 0.1865 0.3686 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2204 -0.7847 0.2169 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2104 1.1311 -0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5552 0.5613 0.0688 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5502 1.5191 -0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8534 0.5276 -0.5959 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6854 -2.3250 -0.8492 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1156 2.3478 -0.1012 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0732 -1.3476 0.1383 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7266 -1.6746 -0.1050 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6304 -2.2248 0.3484 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4234 1.2322 0.6208 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5377 1.9077 -0.1827 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9153 0.4392 -0.3412 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5974 1.5930 -0.5895 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7361 2.5805 -0.1897 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9828 -0.6590 2.2987 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2267 0.5301 -2.5047 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4585 -3.0495 -0.5793 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1288 -1.5669 -1.5025 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8814 -2.8502 -1.3745 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2027 2.4790 -0.0894 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7165 2.9277 0.7380 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7617 2.7173 -1.0697 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 15 1 0 0 0 0
2 12 1 0 0 0 0
2 16 1 0 0 0 0
3 6 1 0 0 0 0
3 25 1 0 0 0 0
4 14 1 0 0 0 0
4 26 1 0 0 0 0
5 7 1 0 0 0 0
5 8 2 0 0 0 0
5 11 1 0 0 0 0
6 9 1 0 0 0 0
6 14 1 0 0 0 0
6 17 1 0 0 0 0
7 9 2 0 0 0 0
7 18 1 0 0 0 0
8 10 1 0 0 0 0
8 19 1 0 0 0 0
9 20 1 0 0 0 0
10 12 2 0 0 0 0
11 13 2 0 0 0 0
11 21 1 0 0 0 0
12 13 1 0 0 0 0
13 24 1 0 0 0 0
14 22 1 0 0 0 0
14 23 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
(E)-4-(3,4-dimethoxyphenyl)but-3-ene-1,2-diol
4.2 InChl
InChI=1S/C12H16O4/c1-15-11-6-4-9(7-12(11)16-2)3-5-10(14)8-13/h3-7,10,13-14H,8H2,1-2H3/b5-3+
4.3 InChlKey
LFOKKKFXPSWWMO-HWKANZROSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)C=CC(CO)O)OC
4.5 lsomeric SMILES
COC1=C(C=C(C=C1)/C=C/C(CO)O)OC
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
