3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 32 0 0 0 0 0 0 0999 V2000
3.1704 -0.5709 0.1560 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4829 2.1107 0.0733 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1797 -2.4961 0.1993 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5192 -0.5039 0.0188 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8260 0.5580 0.0967 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8584 -0.2003 0.1367 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5160 1.1512 0.0948 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8587 -1.1727 0.1587 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1738 1.5304 0.0749 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4836 -0.7936 0.1386 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2255 0.9533 0.0762 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2659 0.1668 -0.2828 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6924 0.6141 -0.2734 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6271 -1.3901 -0.9178 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0478 3.4683 0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0978 -3.4251 0.2195 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1472 2.5666 0.0406 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2791 -1.5263 0.1843 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4379 1.9718 0.3948 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0958 -0.8397 -0.6548 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8746 1.3828 0.4833 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9801 1.0047 -1.2543 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6682 -1.1251 -1.1242 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0471 -1.2332 -1.8340 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5984 -2.4432 -0.6244 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4845 3.7408 0.9295 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4976 3.6876 -0.8909 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9467 4.0937 0.0186 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5039 -3.3668 -0.6940 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5057 -3.3237 1.1280 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5372 -4.4279 0.2437 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4386 -1.1345 -0.7174 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 14 1 0 0 0 0
2 7 1 0 0 0 0
2 15 1 0 0 0 0
3 8 1 0 0 0 0
3 16 1 0 0 0 0
4 13 1 0 0 0 0
4 32 1 0 0 0 0
5 9 2 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
7 9 1 0 0 0 0
8 10 2 0 0 0 0
9 17 1 0 0 0 0
10 18 1 0 0 0 0
11 12 2 0 0 0 0
11 19 1 0 0 0 0
12 13 1 0 0 0 0
12 20 1 0 0 0 0
13 21 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
4. 国际命名与标识
4.1 IUPAC Name
(E)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-ol
4.2 InChl
InChI=1S/C12H16O4/c1-14-10-7-9(5-4-6-13)8-11(15-2)12(10)16-3/h4-5,7-8,13H,6H2,1-3H3/b5-4+
4.3 InChlKey
HZDDMDAKGIRCPP-SNAWJCMRSA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1OC)OC)C=CCO
4.5 lsomeric SMILES
COC1=CC(=CC(=C1OC)OC)/C=C/CO
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
