3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 34 0 0 0 0 0 0 0999 V2000
3.7401 -0.4198 0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8585 2.2059 0.0208 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8996 -2.4829 -0.1582 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9255 -0.7866 0.2865 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5373 1.3740 -0.4333 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3222 0.4192 -0.2075 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4066 -0.1442 -0.0675 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9663 1.1793 -0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4825 -1.1860 -0.1479 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6020 1.4610 -0.1269 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1182 -0.9044 -0.2180 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7447 0.7141 -0.2782 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7371 -0.1535 0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4462 -0.5160 -1.2328 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2114 2.6604 1.3259 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0255 -3.1332 1.1048 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1520 0.2706 -0.0807 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3382 -0.5579 0.2479 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2704 2.4971 -0.1170 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5690 -1.7420 -0.3001 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9974 1.7257 -0.5888 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5511 -1.1660 0.3603 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3985 0.4314 -1.7790 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0387 -1.3247 -1.8478 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4935 -0.7393 -1.0118 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6730 1.8533 1.9035 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3294 3.0415 1.8505 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9349 3.4735 1.2213 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0566 -3.1751 1.6126 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7574 -2.6163 1.7334 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3737 -4.1549 0.9308 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6106 0.2459 0.9386 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8401 -1.4766 0.5627 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6547 -0.3159 -0.7712 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 9 1 0 0 0 0
3 16 1 0 0 0 0
4 17 1 0 0 0 0
4 18 1 0 0 0 0
5 17 2 0 0 0 0
6 10 2 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
8 10 1 0 0 0 0
9 11 2 0 0 0 0
10 19 1 0 0 0 0
11 20 1 0 0 0 0
12 13 2 0 0 0 0
12 21 1 0 0 0 0
13 17 1 0 0 0 0
13 22 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
16 29 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
18 32 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
4.2 InChl
InChI=1S/C13H16O5/c1-15-10-7-9(5-6-12(14)17-3)8-11(16-2)13(10)18-4/h5-8H,1-4H3/b6-5+
4.3 InChlKey
KLXHCGFNNUQTEY-AATRIKPKSA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1OC)OC)C=CC(=O)OC
4.5 lsomeric SMILES
COC1=CC(=CC(=C1OC)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 |
| 北沙参 |
root of Coastal Glehnia |
Radix Glehniae |
| 苍术 |
Rhizome of Swordlike Atractylodes |
Rhizoma Atractylodis |
| 高良姜 |
Alpiniae Officirum Rhizome |
- |
| 红芪 |
Hedysari Radix |
- |
7. 相关靶点
8. 相关疾病
