3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 31 0 0 0 0 0 0 0999 V2000
2.1023 -2.5461 -0.3656 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1576 2.1187 -0.1170 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9871 -0.5214 -0.2282 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6680 -0.7366 0.3658 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2652 1.4318 -0.3219 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0632 0.3971 -0.2671 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7110 -1.2423 -0.3103 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2435 1.1109 -0.1843 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8832 1.4193 -0.1975 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3507 -0.9338 -0.3234 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6574 -0.2199 -0.2409 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4815 0.7187 -0.2806 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4789 -0.1372 0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2619 -3.2280 0.8768 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5670 2.5363 1.1838 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8883 0.3143 -0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0766 -0.4818 0.3823 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5722 2.4610 -0.1525 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3550 -1.7565 -0.3991 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7262 1.7412 -0.5606 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3000 -1.1600 0.3468 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4937 0.3087 -0.2203 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3113 -3.2651 1.4184 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0251 -2.7388 1.4903 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5850 -4.2513 0.6670 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0023 1.7013 1.7418 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7182 2.9534 1.7349 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3266 3.3147 1.0703 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3093 0.3114 1.0991 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5841 -1.3981 0.6954 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4243 -0.2122 -0.6195 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 14 1 0 0 0 0
2 8 1 0 0 0 0
2 15 1 0 0 0 0
3 11 1 0 0 0 0
3 22 1 0 0 0 0
4 16 1 0 0 0 0
4 17 1 0 0 0 0
5 16 2 0 0 0 0
6 9 2 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
7 10 2 0 0 0 0
7 11 1 0 0 0 0
8 9 1 0 0 0 0
8 11 2 0 0 0 0
9 18 1 0 0 0 0
10 19 1 0 0 0 0
12 13 2 0 0 0 0
12 20 1 0 0 0 0
13 16 1 0 0 0 0
13 21 1 0 0 0 0
14 23 1 0 0 0 0
14 24 1 0 0 0 0
14 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
17 29 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
4.2 InChl
InChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)17-3)7-10(16-2)12(9)14/h4-7,14H,1-3H3/b5-4+
4.3 InChlKey
JHLPYWLKSLVYOI-SNAWJCMRSA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1O)OC)C=CC(=O)OC
4.5 lsomeric SMILES
COC1=CC(=CC(=C1O)OC)/C=C/C(=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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 普通远志 |
Common Milkwort |
Polygala vulgaris |
| 水甘草 |
China Amsonia |
Amsonia sinensis |
7. 相关靶点
8. 相关疾病
