3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 42 0 1 0 0 0 0 0999 V2000
-2.8764 -2.5753 -1.8585 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6429 -3.4465 0.2304 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5310 2.7246 -0.5215 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9476 1.7249 -1.4112 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4623 2.2201 2.0478 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6145 1.4309 0.7927 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8108 -1.8313 -0.8505 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5239 -0.7393 -0.0734 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5004 -2.2625 -0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7656 -3.0134 -1.0829 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5660 -1.3020 0.1026 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6986 0.4981 -0.6627 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9785 -1.0117 1.2025 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3531 1.5017 0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6330 -0.0083 1.9167 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7521 -0.2340 -0.7752 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4032 -1.4497 1.2085 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8204 1.2484 1.3412 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7752 0.6862 -0.5471 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4263 -0.5296 1.4368 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6122 0.5385 0.5590 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0235 2.9015 -1.8427 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2368 2.9286 -1.1279 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5366 -1.4674 -1.8487 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2560 -3.8062 -1.6420 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1374 -3.4500 -0.1501 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3204 0.6355 -1.6690 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8327 -1.9811 1.6693 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9929 -0.2112 2.9217 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1366 -0.1058 -1.6600 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2710 -2.2722 1.9066 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0703 -0.6557 2.3030 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4489 -3.3487 -1.9977 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5031 3.0217 1.4977 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5350 2.2508 -2.5603 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9362 2.7877 -1.8808 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2445 3.9329 -2.1366 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0884 1.1704 1.6012 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7126 3.4551 -0.2948 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1904 2.7214 -0.8859 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2740 3.5674 -2.0145 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 33 1 0 0 0 0
2 9 2 0 0 0 0
3 14 1 0 0 0 0
3 22 1 0 0 0 0
4 19 1 0 0 0 0
4 23 1 0 0 0 0
5 18 1 0 0 0 0
5 34 1 0 0 0 0
6 21 1 0 0 0 0
6 38 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 24 1 0 0 0 0
8 12 2 0 0 0 0
8 13 1 0 0 0 0
9 11 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 16 2 0 0 0 0
11 17 1 0 0 0 0
12 14 1 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 18 2 0 0 0 0
15 18 1 0 0 0 0
15 29 1 0 0 0 0
16 19 1 0 0 0 0
16 30 1 0 0 0 0
17 20 2 0 0 0 0
17 31 1 0 0 0 0
19 21 2 0 0 0 0
20 21 1 0 0 0 0
20 32 1 0 0 0 0
22 35 1 0 0 0 0
22 36 1 0 0 0 0
22 37 1 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-hydroxy-1,2-bis(4-hydroxy-3-methoxyphenyl)propan-1-one
4.2 InChl
InChI=1S/C17H18O6/c1-22-15-7-10(3-5-13(15)19)12(9-18)17(21)11-4-6-14(20)16(8-11)23-2/h3-8,12,18-20H,9H2,1-2H3
4.3 InChlKey
QMYGRGKKZBRZKH-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)C(CO)C(=O)C2=CC(=C(C=C2)O)OC)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
