3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 34 0 0 0 0 0 0 0999 V2000
0.3358 -2.5744 -1.1930 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3679 0.9615 -2.4614 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9949 -0.3675 2.6049 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3415 -0.5228 -0.1395 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9744 0.0574 -0.3186 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6098 -0.3120 0.6654 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3370 0.2294 0.4839 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6186 -1.8165 -0.5815 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6745 0.4918 1.3321 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8869 -1.6055 0.2235 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2867 0.7792 -1.4708 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9344 -0.1133 0.6789 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8913 -2.3579 -0.3998 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2065 0.4376 0.5244 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5589 1.3300 -1.6251 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5189 1.1591 -0.6277 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4857 1.3141 0.3646 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2086 0.2591 1.5635 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5416 2.6507 0.3763 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1261 1.2398 0.8292 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3563 -0.1737 1.8774 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2240 1.1310 2.1031 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8746 -2.0389 0.3573 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6862 -0.6778 1.5757 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1141 -3.3649 -0.7418 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8167 1.8947 -2.5172 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5057 1.5942 -0.7628 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0725 0.7775 -0.3773 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1744 -2.0918 -1.2623 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1958 0.7176 1.3833 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7688 1.4856 -3.1759 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1529 3.1814 -0.3454 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9824 3.2350 1.0986 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 29 1 0 0 0 0
2 11 1 0 0 0 0
2 31 1 0 0 0 0
3 18 2 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 8 2 0 0 0 0
5 11 2 0 0 0 0
5 12 1 0 0 0 0
6 7 2 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
7 20 1 0 0 0 0
8 13 1 0 0 0 0
9 17 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
10 13 2 0 0 0 0
10 23 1 0 0 0 0
11 15 1 0 0 0 0
12 14 2 0 0 0 0
12 24 1 0 0 0 0
13 25 1 0 0 0 0
14 16 1 0 0 0 0
14 18 1 0 0 0 0
15 16 2 0 0 0 0
15 26 1 0 0 0 0
16 27 1 0 0 0 0
17 19 2 0 0 0 0
17 28 1 0 0 0 0
18 30 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-hydroxy-3-(2-hydroxy-5-prop-2-enylphenyl)benzaldehyde
4.2 InChl
InChI=1S/C16H14O3/c1-2-3-11-4-6-15(18)13(8-11)14-9-12(10-17)5-7-16(14)19/h2,4-10,18-19H,1,3H2
4.3 InChlKey
KDWYPRNOEMXUNA-UHFFFAOYSA-N
4.4 Canonical SMILES
C=CCC1=CC(=C(C=C1)O)C2=C(C=CC(=C2)C=O)O
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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 厚朴 |
Officinal Magnolia Equivalent plant: Magnolia bilo |
Magnolia officinalis |
7. 相关靶点
8. 相关疾病
