3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 41 0 0 0 0 0 0 0999 V2000
-2.2211 2.0416 0.3731 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3750 0.4179 -2.4716 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6569 -2.4584 -1.2384 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2251 -0.4932 1.1617 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7276 -0.7542 1.9801 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1101 0.8610 -0.7965 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1592 -0.3380 -0.7733 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4761 0.4989 -0.2734 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2447 -0.0104 -1.3089 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4105 -0.2036 -0.4537 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8582 0.8365 0.3606 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7457 0.6340 1.0804 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4427 0.0369 -1.1545 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0775 -1.4287 -0.4504 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0106 0.2997 1.5641 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7075 -0.2975 -0.6707 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9729 0.6515 1.1785 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9915 -0.1662 0.6886 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1921 -1.6136 0.3675 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6399 -0.5736 1.1819 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6733 3.0225 -0.5577 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1811 -0.9630 0.2124 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1955 1.2551 -1.8174 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6891 1.6842 -0.2050 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0630 -0.7207 0.2505 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5515 -1.1641 -1.3791 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9878 0.9941 1.7703 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2294 -0.0701 -2.2144 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2257 0.4034 2.6242 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4219 -0.6534 -1.4051 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3224 1.4610 1.8145 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7078 -2.5709 0.3658 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8894 -2.1916 -1.7694 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6848 3.3504 -0.2982 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6584 2.6371 -1.5814 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0020 3.8836 -0.4997 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0629 -1.6588 1.8561 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4204 -0.1953 -0.5312 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8607 -1.9029 -0.2497 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1044 -1.1752 0.7614 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 21 1 0 0 0 0
2 9 2 0 0 0 0
3 14 1 0 0 0 0
3 33 1 0 0 0 0
4 18 1 0 0 0 0
4 22 1 0 0 0 0
5 20 1 0 0 0 0
5 37 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 9 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 12 2 0 0 0 0
8 13 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
10 14 2 0 0 0 0
11 17 2 0 0 0 0
12 15 1 0 0 0 0
12 27 1 0 0 0 0
13 16 2 0 0 0 0
13 28 1 0 0 0 0
14 19 1 0 0 0 0
15 18 2 0 0 0 0
15 29 1 0 0 0 0
16 18 1 0 0 0 0
16 30 1 0 0 0 0
17 20 1 0 0 0 0
17 31 1 0 0 0 0
19 20 2 0 0 0 0
19 32 1 0 0 0 0
21 34 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(2,4-dihydroxy-6-methoxyphenyl)-3-(4-methoxyphenyl)propan-1-one
4.2 InChl
InChI=1S/C17H18O5/c1-21-13-6-3-11(4-7-13)5-8-14(19)17-15(20)9-12(18)10-16(17)22-2/h3-4,6-7,9-10,18,20H,5,8H2,1-2H3
4.3 InChlKey
SGAQUVXWXIVPKX-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)CCC(=O)C2=C(C=C(C=C2OC)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 |
| 长叶哥纳香 |
Longleaf Goniothalamus |
Goniothalamus gardneri |
7. 相关靶点
8. 相关疾病
