3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 44 0 0 0 0 0 0 0999 V2000
-1.7684 2.5185 -0.6923 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8957 -1.7184 1.5501 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4044 -0.4731 -1.4238 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0750 1.1473 2.0468 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7991 -1.0466 -1.5587 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5066 0.7243 1.1167 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8138 0.4046 0.4386 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6907 0.2504 0.2894 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3764 1.3265 -0.4349 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4406 -0.8081 0.6951 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0485 0.5497 0.9515 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5865 1.0306 -1.0624 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6508 -1.1037 0.0674 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2236 -0.1845 -0.8114 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2812 0.1359 0.2998 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2332 -0.5315 -0.9240 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5114 0.4064 0.8989 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4153 -0.9286 -1.5487 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6938 0.0095 0.2742 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6458 -0.6581 -0.9497 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1104 3.6157 0.1520 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6155 -2.9337 1.7474 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0014 -1.7332 -1.1219 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4775 0.2636 2.1130 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4166 1.7971 1.3184 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6729 0.7464 -0.6884 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6155 -0.8336 0.1409 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0338 1.7460 -1.7481 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1480 -2.0424 0.2581 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3001 -0.7623 -1.4280 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5757 0.9249 1.8519 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3650 -1.4479 -2.5021 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6492 0.2228 0.7457 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0704 4.0355 -0.1641 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3403 4.3844 0.0447 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1685 3.3204 1.2045 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6855 -3.5188 0.8239 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5916 -2.7570 2.2122 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0364 -3.5359 2.4556 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2785 -1.8068 -0.0646 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3731 -2.5680 -1.4512 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9318 -1.7931 -1.6965 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5791 -1.4937 -2.3941 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 22 1 0 0 0 0
3 14 1 0 0 0 0
3 23 1 0 0 0 0
4 11 2 0 0 0 0
5 20 1 0 0 0 0
5 43 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 9 2 0 0 0 0
7 10 1 0 0 0 0
8 11 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 12 1 0 0 0 0
10 13 2 0 0 0 0
11 15 1 0 0 0 0
12 14 2 0 0 0 0
12 28 1 0 0 0 0
13 14 1 0 0 0 0
13 29 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
16 30 1 0 0 0 0
17 19 2 0 0 0 0
17 31 1 0 0 0 0
18 20 2 0 0 0 0
18 32 1 0 0 0 0
19 20 1 0 0 0 0
19 33 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
23 40 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(4-hydroxyphenyl)-3-(2,4,6-trimethoxyphenyl)propan-1-one
4.2 InChl
InChI=1S/C18H20O5/c1-21-14-10-17(22-2)15(18(11-14)23-3)8-9-16(20)12-4-6-13(19)7-5-12/h4-7,10-11,19H,8-9H2,1-3H3
4.3 InChlKey
ZPFRAPVRYLGYEC-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=C(C(=C1)OC)CCC(=O)C2=CC=C(C=C2)O)OC
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
