3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 58 0 1 0 0 0 0 0999 V2000
-0.7813 -1.4488 -1.9282 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7024 0.3700 -2.3160 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9708 -2.2858 1.1455 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9547 2.4676 0.5598 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1506 0.1836 1.5719 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2151 -1.6390 0.6753 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0432 0.7250 1.8803 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7797 -0.2126 -1.2174 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0933 -0.0854 -0.4372 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4608 -0.1285 -0.3248 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3183 -0.1933 -1.3532 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7289 0.1966 -1.0978 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0203 0.2471 -0.2947 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6057 -0.0930 -0.5744 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2509 0.5979 -1.1326 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5294 0.6282 -0.3295 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1966 1.1525 -0.3613 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2050 -1.2455 -0.0664 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3956 -1.1527 0.6545 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3871 1.2454 0.3596 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9866 0.0928 0.8674 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2948 -0.5299 -0.1925 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9450 1.8145 0.2752 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4761 -0.5017 0.5489 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1260 1.8425 1.0169 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8917 0.6846 1.1538 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3021 -3.5179 0.8833 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2777 3.5948 0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7204 -2.8088 0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7596 0.5886 -1.9665 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1111 0.8685 0.1043 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1419 -0.8837 0.3153 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3339 0.6656 0.4195 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6204 -1.0824 0.1902 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3092 -1.1410 -1.9060 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2871 0.5954 -2.1158 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8886 0.9887 0.5019 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1567 -0.7337 0.1759 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3579 -0.1183 -1.9581 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1046 1.5720 -1.6181 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6832 2.0125 -0.7781 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6978 -2.1845 -0.2614 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0369 -1.4888 -2.4518 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9198 -1.4220 -0.6828 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3561 2.7225 0.1771 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4378 2.7732 1.4832 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4157 -0.7125 1.8432 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2617 -3.7354 -0.1895 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3135 -3.5492 1.3538 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8980 -4.3121 1.3452 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8679 4.4812 0.2623 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2361 3.5454 -1.0860 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2886 3.7324 0.4576 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1703 1.6265 2.2227 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4318 -3.6157 0.2314 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6875 -2.6840 -1.0614 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7563 -3.1233 0.4403 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 43 1 0 0 0 0
2 12 2 0 0 0 0
3 19 1 0 0 0 0
3 27 1 0 0 0 0
4 20 1 0 0 0 0
4 28 1 0 0 0 0
5 21 1 0 0 0 0
5 47 1 0 0 0 0
6 24 1 0 0 0 0
6 29 1 0 0 0 0
7 26 1 0 0 0 0
7 54 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 30 1 0 0 0 0
9 11 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 12 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 14 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 13 1 0 0 0 0
13 15 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 17 2 0 0 0 0
14 18 1 0 0 0 0
15 16 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 22 2 0 0 0 0
16 23 1 0 0 0 0
17 20 1 0 0 0 0
17 41 1 0 0 0 0
18 19 2 0 0 0 0
18 42 1 0 0 0 0
19 21 1 0 0 0 0
20 21 2 0 0 0 0
22 24 1 0 0 0 0
22 44 1 0 0 0 0
23 25 2 0 0 0 0
23 45 1 0 0 0 0
24 26 2 0 0 0 0
25 26 1 0 0 0 0
25 46 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
28 51 1 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
29 55 1 0 0 0 0
29 56 1 0 0 0 0
29 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-hydroxy-7-(4-hydroxy-3,5-dimethoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)heptan-3-one
4.2 InChl
InChI=1S/C22H28O7/c1-27-19-10-14(6-9-18(19)25)4-7-16(23)13-17(24)8-5-15-11-20(28-2)22(26)21(12-15)29-3/h6,9-12,17,24-26H,4-5,7-8,13H2,1-3H3
4.3 InChlKey
CAQJIHGGUCTKHW-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1O)OC)CCC(CC(=O)CCC2=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
