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
1.7786 1.2873 1.5992 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0947 -2.7541 -0.9624 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5557 0.5125 -1.2006 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0214 -1.7902 1.6451 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6377 1.4077 -1.2864 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5833 -1.1993 0.8864 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9077 -0.7434 0.3306 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5901 -0.4914 0.2051 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4409 0.4857 0.7186 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6002 -1.5504 -0.5720 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9645 -0.9221 0.7503 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6669 0.9077 0.2041 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8262 -1.1283 -1.0866 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1772 -0.3180 0.2218 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3595 0.1007 -0.6986 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0946 0.6509 -0.7784 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4227 -0.7069 0.7149 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2574 1.2308 -1.2854 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5855 -0.1269 0.2080 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5029 0.8419 -0.7921 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3980 2.5260 1.9395 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0423 1.7798 -0.7611 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5611 -1.0109 1.9681 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4685 -2.2861 0.7929 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5654 -0.7131 -0.8688 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4969 0.5913 0.3463 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0840 1.8577 0.5010 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3724 -1.7514 -1.7906 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1488 0.9835 -1.1939 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5138 -1.4594 1.4938 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1802 1.9843 -2.0648 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5530 -0.4337 0.5960 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7113 -3.1696 -1.5893 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7328 3.0310 2.6481 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4887 3.1871 1.0707 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3508 2.3750 2.4585 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0026 1.9451 -1.2610 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2424 1.7852 0.3159 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3811 2.5966 -1.0704 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3948 2.0560 -1.9697 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 21 1 0 0 0 0
2 10 1 0 0 0 0
2 33 1 0 0 0 0
3 15 1 0 0 0 0
3 22 1 0 0 0 0
4 11 2 0 0 0 0
5 20 1 0 0 0 0
5 40 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 9 1 0 0 0 0
7 10 2 0 0 0 0
8 11 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 12 2 0 0 0 0
10 13 1 0 0 0 0
11 14 1 0 0 0 0
12 15 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 16 2 0 0 0 0
14 17 1 0 0 0 0
16 18 1 0 0 0 0
16 29 1 0 0 0 0
17 19 2 0 0 0 0
17 30 1 0 0 0 0
18 20 2 0 0 0 0
18 31 1 0 0 0 0
19 20 1 0 0 0 0
19 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 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
3-(2-hydroxy-4,6-dimethoxyphenyl)-1-(4-hydroxyphenyl)propan-1-one
4.2 InChl
InChI=1S/C17H18O5/c1-21-13-9-16(20)14(17(10-13)22-2)7-8-15(19)11-3-5-12(18)6-4-11/h3-6,9-10,18,20H,7-8H2,1-2H3
4.3 InChlKey
KTMWYIVORZZVMV-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=C(C(=C1)OC)CCC(=O)C2=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
