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
0.9212 2.4867 0.1021 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0929 -2.0117 0.4673 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0232 0.3659 -2.3555 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7063 -2.1350 -0.8992 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8877 0.3630 1.6479 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2662 -0.2707 -0.3909 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5177 0.3945 -0.9682 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2887 0.1716 -0.4136 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0234 0.1107 -1.1369 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7579 0.0039 -0.2065 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6930 1.3661 0.1827 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0944 -0.9631 -0.3182 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3043 -0.9033 0.3732 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9029 1.4259 0.8742 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7085 0.2911 0.9694 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4781 -1.1136 -0.6027 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1608 0.7680 0.8789 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6263 -1.4750 0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3089 0.4066 1.5837 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0417 -0.7149 1.1953 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1503 3.3521 -1.0076 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4071 -1.9187 -0.0773 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3557 -1.3628 -0.4362 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1505 0.0070 0.6639 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3997 1.4860 -0.9575 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6369 0.1270 -2.0262 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2120 2.3597 1.3377 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1617 -1.7132 -1.4515 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5958 1.6420 1.1903 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1966 -2.3486 -0.2000 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6321 0.9981 2.4354 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9356 -0.9963 1.7442 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3906 -2.8051 -0.7276 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1370 3.8188 -0.9243 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3905 4.1382 -0.9906 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0730 2.8129 -1.9562 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0022 1.2661 1.9902 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1229 -1.6678 0.7106 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4666 -1.1901 -0.8935 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6758 -2.9008 -0.4776 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 13 1 0 0 0 0
2 22 1 0 0 0 0
3 9 2 0 0 0 0
4 12 1 0 0 0 0
4 33 1 0 0 0 0
5 15 1 0 0 0 0
5 37 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 10 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 9 1 0 0 0 0
8 11 2 0 0 0 0
8 12 1 0 0 0 0
10 16 2 0 0 0 0
10 17 1 0 0 0 0
11 14 1 0 0 0 0
12 13 2 0 0 0 0
13 15 1 0 0 0 0
14 15 2 0 0 0 0
14 27 1 0 0 0 0
16 18 1 0 0 0 0
16 28 1 0 0 0 0
17 19 2 0 0 0 0
17 29 1 0 0 0 0
18 20 2 0 0 0 0
18 30 1 0 0 0 0
19 20 1 0 0 0 0
19 31 1 0 0 0 0
20 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-3,6-dimethoxyphenyl)-3-phenylpropan-1-one
4.2 InChl
InChI=1S/C17H18O5/c1-21-14-10-13(19)17(22-2)16(20)15(14)12(18)9-8-11-6-4-3-5-7-11/h3-7,10,19-20H,8-9H2,1-2H3
4.3 InChlKey
FXSMSBHKHZUDMO-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C(=C(C(=C1)O)OC)O)C(=O)CCC2=CC=CC=C2
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
7. 相关靶点
8. 相关疾病
