3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 59 0 1 0 0 0 0 0999 V2000
-0.9538 -1.5824 -1.1207 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5108 -2.1521 1.1947 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1374 -3.6407 -0.0880 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6354 -3.6241 -0.1856 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6782 2.4912 -1.8663 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8306 2.9328 0.6244 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2498 3.2032 0.2579 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4223 -0.1914 0.3085 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9136 -0.9383 0.1503 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6402 -1.1227 0.2169 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1018 0.0286 0.2756 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9754 -0.3873 0.4098 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4728 -0.6409 0.1033 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2569 0.6947 -0.6402 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6343 0.3112 0.2390 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5876 1.3640 -0.4008 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1294 0.9714 -0.8855 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2131 0.5323 1.4887 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0682 -2.9430 -1.0910 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0571 -3.3581 0.8593 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7421 0.8513 -0.9926 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6640 2.4948 0.4123 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2036 1.8524 -0.7605 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2872 1.4133 1.6139 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9728 1.4695 -0.7716 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8946 3.1131 0.6334 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7824 2.0733 0.4892 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0976 -3.4795 -2.4900 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8461 -4.3369 1.9744 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0490 2.6004 0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4871 0.5719 -0.4746 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4272 0.3204 1.2789 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0023 -1.6517 0.9789 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6374 -1.5591 -0.7909 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0061 0.8106 -0.4897 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0593 0.5343 1.2486 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9970 0.0517 1.4166 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7922 -1.1212 0.4063 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5807 -1.4479 0.8397 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5325 -1.1304 -0.8771 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2394 0.2561 -1.6457 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4761 1.4633 -0.6307 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6755 0.7995 -1.8587 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8344 0.0255 2.3723 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6953 -0.0304 -1.6263 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7720 2.9022 0.8806 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7282 1.5769 2.5935 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8648 1.0599 -1.2379 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9479 3.9933 1.2682 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9570 -3.0689 -3.0260 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1938 -4.5685 -2.4589 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1662 -3.2264 -3.0026 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3584 -3.9883 2.8745 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2620 -5.3073 1.6887 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7766 -4.4597 2.1629 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1565 2.2163 -2.6398 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0996 2.9598 1.5588 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9385 2.7169 -0.2271 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 19 1 0 0 0 0
2 10 1 0 0 0 0
2 20 1 0 0 0 0
3 19 2 0 0 0 0
4 20 2 0 0 0 0
5 23 1 0 0 0 0
5 56 1 0 0 0 0
6 27 1 0 0 0 0
6 57 1 0 0 0 0
7 30 1 0 0 0 0
7 58 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 11 1 0 0 0 0
9 33 1 0 0 0 0
10 12 1 0 0 0 0
10 34 1 0 0 0 0
11 13 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 14 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 15 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 16 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
16 21 2 0 0 0 0
16 22 1 0 0 0 0
17 23 1 0 0 0 0
17 43 1 0 0 0 0
18 24 2 0 0 0 0
18 44 1 0 0 0 0
19 28 1 0 0 0 0
20 29 1 0 0 0 0
21 25 1 0 0 0 0
21 45 1 0 0 0 0
22 26 2 0 0 0 0
22 46 1 0 0 0 0
23 27 2 0 0 0 0
24 27 1 0 0 0 0
24 47 1 0 0 0 0
25 30 2 0 0 0 0
25 48 1 0 0 0 0
26 30 1 0 0 0 0
26 49 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
28 52 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
29 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[5-acetyloxy-7-(3,4-dihydroxyphenyl)-1-(4-hydroxyphenyl)heptan-3-yl] acetate
4.2 InChl
InChI=1S/C23H28O7/c1-15(24)29-20(10-5-17-3-8-19(26)9-4-17)14-21(30-16(2)25)11-6-18-7-12-22(27)23(28)13-18/h3-4,7-9,12-13,20-21,26-28H,5-6,10-11,14H2,1-2H3
4.3 InChlKey
PBCHINDGXDDCEA-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)OC(CCC1=CC=C(C=C1)O)CC(CCC2=CC(=C(C=C2)O)O)OC(=O)C
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
