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
-1.3670 -2.1568 -0.7103 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4386 2.4883 -0.2301 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6622 1.1958 -2.2157 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4074 -0.8727 1.4424 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7614 -0.6861 1.3153 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7098 0.1004 -0.5642 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8569 1.0545 -0.9046 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8808 0.1765 -0.4821 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6399 0.5367 -1.1587 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1626 0.5893 -0.3128 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7479 1.1734 -0.0351 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2000 -1.1665 -0.2820 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9341 0.8273 0.6119 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2531 -0.5157 0.8121 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3861 -1.5126 0.3652 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5384 1.0089 0.9631 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9959 -0.2591 -1.0418 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8654 1.8944 1.0915 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7477 0.5800 1.5102 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2053 -0.6879 -0.4947 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5811 -0.2683 0.7813 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7767 -3.4998 -0.4613 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6007 0.0253 0.5247 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9333 -0.9014 -0.9490 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9631 1.1500 -1.9929 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6231 2.0651 -0.5453 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6875 -2.5382 0.5494 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8968 1.6687 1.5412 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7130 -0.5939 -2.0363 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3667 2.5357 1.8264 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2152 2.5033 0.2508 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7588 1.4940 1.5808 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0350 0.9100 2.5049 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8455 -1.3490 -1.0726 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1222 3.0740 0.1288 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4606 -1.8424 1.4915 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7028 -3.7458 -0.9919 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8380 -3.7122 0.6116 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9974 -4.1531 -0.8678 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2089 -1.2659 0.6753 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 22 1 0 0 0 0
2 11 1 0 0 0 0
2 35 1 0 0 0 0
3 9 2 0 0 0 0
4 14 1 0 0 0 0
4 36 1 0 0 0 0
5 21 1 0 0 0 0
5 40 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 1 0 0 0 0
8 12 2 0 0 0 0
10 16 2 0 0 0 0
10 17 1 0 0 0 0
11 13 2 0 0 0 0
12 15 1 0 0 0 0
13 14 1 0 0 0 0
13 18 1 0 0 0 0
14 15 2 0 0 0 0
15 27 1 0 0 0 0
16 19 1 0 0 0 0
16 28 1 0 0 0 0
17 20 2 0 0 0 0
17 29 1 0 0 0 0
18 30 1 0 0 0 0
18 31 1 0 0 0 0
18 32 1 0 0 0 0
19 21 2 0 0 0 0
19 33 1 0 0 0 0
20 21 1 0 0 0 0
20 34 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(2,4-dihydroxy-6-methoxy-3-methylphenyl)-3-(4-hydroxyphenyl)propan-1-one
4.2 InChl
InChI=1S/C17H18O5/c1-10-14(20)9-15(22-2)16(17(10)21)13(19)8-5-11-3-6-12(18)7-4-11/h3-4,6-7,9,18,20-21H,5,8H2,1-2H3
4.3 InChlKey
GMWFZJUAFVHBCA-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=C(C=C1O)OC)C(=O)CCC2=CC=C(C=C2)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
