3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
28 28 0 1 0 0 0 0 0999 V2000
-1.9250 1.9714 0.1161 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8945 -1.3574 1.1998 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1558 -0.4893 -0.2775 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9527 -0.2767 0.2821 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4289 -0.2046 0.4814 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1896 0.8909 0.2931 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1910 0.8237 0.1055 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3352 -1.5116 0.0836 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8085 -0.4112 -0.0928 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0455 -1.5788 -0.1037 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1973 -0.1207 -0.8177 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2164 3.1915 0.3252 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0526 0.8625 -1.1212 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7086 -1.7896 -0.4736 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6724 0.6547 1.1190 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7242 1.8220 0.4489 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9102 -2.4335 0.0598 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4563 -2.5711 -0.2546 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0563 -0.9227 -1.5389 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3650 -1.4362 2.0121 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9548 3.9999 0.3047 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5064 3.3902 -0.4849 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7429 3.2197 1.3126 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5804 0.8585 -2.0686 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2397 1.6825 -0.4369 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7887 -1.6643 -0.6030 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5658 -2.4259 0.4065 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3307 -2.2547 -1.3905 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 12 1 0 0 0 0
2 5 1 0 0 0 0
2 20 1 0 0 0 0
3 9 1 0 0 0 0
3 14 1 0 0 0 0
4 5 1 0 0 0 0
4 6 2 0 0 0 0
4 8 1 0 0 0 0
5 11 1 0 0 0 0
5 15 1 0 0 0 0
6 7 1 0 0 0 0
6 16 1 0 0 0 0
7 9 2 0 0 0 0
8 10 2 0 0 0 0
8 17 1 0 0 0 0
9 10 1 0 0 0 0
10 18 1 0 0 0 0
11 13 2 0 0 0 0
11 19 1 0 0 0 0
12 21 1 0 0 0 0
12 22 1 0 0 0 0
12 23 1 0 0 0 0
13 24 1 0 0 0 0
13 25 1 0 0 0 0
14 26 1 0 0 0 0
14 27 1 0 0 0 0
14 28 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S)-1-(3,4-dimethoxyphenyl)prop-2-en-1-ol
4.2 InChl
InChI=1S/C11H14O3/c1-4-9(12)8-5-6-10(13-2)11(7-8)14-3/h4-7,9,12H,1H2,2-3H3/t9-/m0/s1
4.3 InChlKey
DFQDENBMPURIHD-VIFPVBQESA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)[C@H](C=C)O)OC
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
