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
-1.2576 1.0337 2.2070 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4258 -1.9922 1.2474 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5880 2.4509 -0.5606 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4154 1.7699 -0.5472 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1449 -0.7840 -1.3670 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0091 -0.6935 -1.6102 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2570 0.0361 1.3310 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1150 0.3294 0.3552 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5633 -0.1794 0.6113 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2351 0.5644 1.0531 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4763 0.2374 0.3603 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3920 0.9049 0.3628 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9161 -1.4587 0.2075 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0291 -1.0373 0.4842 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1106 1.1992 -0.4259 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6007 0.7054 -0.3040 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1248 -1.6582 -0.4595 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9671 -0.5761 -0.7152 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2164 -1.3500 -0.1780 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2977 0.8864 -1.0881 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8507 -0.3883 -0.9641 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3655 0.8597 2.0486 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0135 -0.8458 1.9377 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0012 -0.5066 -0.3457 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3353 1.2277 -0.2342 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1086 1.9050 0.6802 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2657 -2.3072 0.4003 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3976 -2.6618 -0.7747 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6423 -2.3453 -0.0774 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7986 1.6303 -1.7028 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6218 -1.6412 1.6624 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1643 2.9757 -1.1422 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2058 1.4493 -1.0156 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2299 -1.7307 -1.5735 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2464 -1.6160 -1.4132 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 2 0 0 0 0
2 14 1 0 0 0 0
2 31 1 0 0 0 0
3 15 1 0 0 0 0
3 32 1 0 0 0 0
4 16 1 0 0 0 0
4 33 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 35 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 10 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 12 2 0 0 0 0
9 13 1 0 0 0 0
10 11 1 0 0 0 0
11 14 2 0 0 0 0
11 15 1 0 0 0 0
12 16 1 0 0 0 0
12 26 1 0 0 0 0
13 17 2 0 0 0 0
13 27 1 0 0 0 0
14 19 1 0 0 0 0
15 20 2 0 0 0 0
16 18 2 0 0 0 0
17 18 1 0 0 0 0
17 28 1 0 0 0 0
19 21 2 0 0 0 0
19 29 1 0 0 0 0
20 21 1 0 0 0 0
20 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(3,4-dihydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one
4.2 InChl
InChI=1S/C15H14O6/c16-9-6-13(20)15(14(21)7-9)11(18)4-2-8-1-3-10(17)12(19)5-8/h1,3,5-7,16-17,19-21H,2,4H2
4.3 InChlKey
CNABJBYLQABXJR-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=C(C=C1CCC(=O)C2=C(C=C(C=C2O)O)O)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
7. 相关靶点
8. 相关疾病
