3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
28 28 0 0 0 0 0 0 0999 V2000
3.9109 -2.2779 0.7585 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9109 -2.2777 -0.7585 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4993 0.7081 -0.4869 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4993 0.7081 0.4869 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0494 -0.5725 -1.0234 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0495 -0.5725 1.0235 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9986 1.9160 -0.9738 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9986 1.9161 0.9738 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4994 3.1242 -0.4869 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4992 3.1241 0.4869 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4101 -0.9053 -0.4703 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4101 -0.9052 0.4703 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6694 -1.9928 0.2622 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6695 -1.9927 -0.2622 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1655 -0.4578 -2.1113 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3612 -1.4181 -0.9432 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1655 -0.4578 2.1113 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3613 -1.4181 0.9432 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7757 1.9326 -1.7336 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7757 1.9327 1.7336 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8880 4.0648 -0.8661 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8877 4.0647 0.8662 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2235 -0.2192 -0.6953 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2235 -0.2190 0.6953 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9329 -2.7355 0.5331 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9329 -2.7354 -0.5331 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8340 -3.1126 1.2528 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8340 -3.1125 -1.2528 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 27 1 0 0 0 0
2 14 1 0 0 0 0
2 28 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 7 2 0 0 0 0
4 6 1 0 0 0 0
4 8 2 0 0 0 0
5 11 1 0 0 0 0
5 15 1 0 0 0 0
5 16 1 0 0 0 0
6 12 1 0 0 0 0
6 17 1 0 0 0 0
6 18 1 0 0 0 0
7 9 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 10 2 0 0 0 0
9 21 1 0 0 0 0
10 22 1 0 0 0 0
11 13 2 3 0 0 0
11 23 1 0 0 0 0
12 14 2 3 0 0 0
12 24 1 0 0 0 0
13 25 1 0 0 0 0
14 26 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[2-(3-hydroxyprop-2-enyl)phenyl]prop-1-en-1-ol
4.2 InChl
InChI=1S/C12H14O2/c13-9-3-7-11-5-1-2-6-12(11)8-4-10-14/h1-6,9-10,13-14H,7-8H2
4.3 InChlKey
KPCVAZCWOFXJKM-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C(=C1)CC=CO)CC=CO
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
