3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 43 0 1 0 0 0 0 0999 V2000
-3.8516 -1.6932 -0.4362 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0015 2.0924 1.8815 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6441 -1.2438 -0.4251 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3753 -1.5982 2.2112 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4195 0.5252 -1.2584 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2324 0.9377 -0.4203 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3919 -0.3713 -0.4848 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0006 0.5273 0.3563 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0955 0.1459 -0.4177 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1882 -0.3032 0.3566 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3033 2.1003 0.3296 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0553 1.6953 1.1169 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7499 -0.4330 -1.1804 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1890 -0.0588 -0.5840 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3393 -0.8476 -0.5995 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2073 2.4819 1.1034 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3379 -1.3365 1.2816 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4890 -1.8808 0.3254 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4095 -0.5868 -1.6050 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4883 -2.1254 1.2659 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4464 0.3939 -1.1218 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6857 1.5787 -1.6952 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9313 1.4344 -1.6001 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0634 0.0160 -2.1636 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5184 -0.0296 0.5495 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0595 -0.7636 -1.0130 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1968 2.7180 0.3276 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1927 0.5640 -1.2652 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6694 -0.8684 -2.1821 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0774 0.7473 -1.3067 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2578 3.3927 1.6938 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3808 -2.5019 0.3253 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9151 -1.5267 -1.8621 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9558 -0.2420 -2.5437 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6115 -2.9319 1.9837 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3986 -2.2117 0.1777 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7397 1.4671 1.8097 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0443 0.1049 -0.2608 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3287 -2.1614 -0.4832 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3717 -0.9856 2.1233 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4536 2.2350 -1.3006 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1239 1.9134 -2.5602 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 36 1 0 0 0 0
2 12 1 0 0 0 0
2 37 1 0 0 0 0
3 13 1 0 0 0 0
3 39 1 0 0 0 0
4 17 1 0 0 0 0
4 40 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
6 9 2 0 0 0 0
6 11 1 0 0 0 0
7 13 1 0 0 0 0
7 25 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 12 2 0 0 0 0
9 26 1 0 0 0 0
10 14 1 0 0 0 0
10 17 2 0 0 0 0
11 16 2 0 0 0 0
11 27 1 0 0 0 0
12 16 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
14 15 2 0 0 0 0
14 30 1 0 0 0 0
15 18 1 0 0 0 0
15 19 1 0 0 0 0
16 31 1 0 0 0 0
17 20 1 0 0 0 0
18 20 2 0 0 0 0
18 32 1 0 0 0 0
19 21 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
20 35 1 0 0 0 0
21 22 2 0 0 0 0
21 38 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[4-hydroxy-3-(2-hydroxy-5-prop-2-enylphenyl)phenyl]propane-1,2-diol
4.2 InChl
InChI=1S/C18H20O4/c1-2-3-12-4-6-17(21)15(9-12)16-10-13(5-7-18(16)22)8-14(20)11-19/h2,4-7,9-10,14,19-22H,1,3,8,11H2
4.3 InChlKey
ORPULAPYNPMMAQ-UHFFFAOYSA-N
4.4 Canonical SMILES
C=CCC1=CC(=C(C=C1)O)C2=C(C=CC(=C2)CC(CO)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 |
| 荷花玉兰 |
Southern Magnolia |
Magnolia grandiflora |
| 厚朴 |
Officinal Magnolia Equivalent plant: Magnolia bilo |
Magnolia officinalis |
7. 相关靶点
8. 相关疾病
