3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 36 0 0 0 0 0 0 0999 V2000
-0.7555 2.6613 -0.0067 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8104 -1.1571 -0.0007 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4010 -1.7652 0.0063 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7356 1.4353 -0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4649 0.5829 0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9784 0.5831 -0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8307 1.4154 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1229 0.7482 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5655 0.2128 1.2026 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5415 0.1642 -1.2127 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1880 -0.6452 0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2969 1.5011 -0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7157 -0.5762 1.2072 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6917 -0.6247 -1.2083 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2788 -0.9949 0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4271 -1.2855 0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5361 0.8608 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6012 -0.5324 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8042 -2.5839 0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7534 2.1180 0.8466 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7368 2.0824 -0.8997 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4573 -0.0749 -0.8607 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4651 -0.0326 0.9243 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1348 0.5315 2.1482 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0920 0.4447 -2.1615 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3013 -1.2710 0.0223 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2731 2.5876 -0.0187 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1681 -0.8618 2.1530 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1204 -0.9449 -2.1541 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4058 -2.3700 0.0192 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4474 1.4525 -0.0207 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6518 -1.9619 -0.9125 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3402 -2.9927 -0.8915 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3472 -2.9759 0.9274 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8490 -2.9116 0.0114 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 2 0 0 0 0
2 18 1 0 0 0 0
2 19 1 0 0 0 0
3 15 1 0 0 0 0
3 32 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 20 1 0 0 0 0
4 21 1 0 0 0 0
5 7 1 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
6 9 2 0 0 0 0
6 10 1 0 0 0 0
7 8 1 0 0 0 0
8 11 2 0 0 0 0
8 12 1 0 0 0 0
9 13 1 0 0 0 0
9 24 1 0 0 0 0
10 14 2 0 0 0 0
10 25 1 0 0 0 0
11 16 1 0 0 0 0
11 26 1 0 0 0 0
12 17 2 0 0 0 0
12 27 1 0 0 0 0
13 15 2 0 0 0 0
13 28 1 0 0 0 0
14 15 1 0 0 0 0
14 29 1 0 0 0 0
16 18 2 0 0 0 0
16 30 1 0 0 0 0
17 18 1 0 0 0 0
17 31 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
19 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(4-hydroxyphenyl)-1-(4-methoxyphenyl)propan-1-one
4.2 InChl
InChI=1S/C16H16O3/c1-19-15-9-5-13(6-10-15)16(18)11-4-12-2-7-14(17)8-3-12/h2-3,5-10,17H,4,11H2,1H3
4.3 InChlKey
PHZVVASGPSTNAB-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C(=O)CCC2=CC=C(C=C2)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
7. 相关靶点
8. 相关疾病
