3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 60 0 1 0 0 0 0 0999 V2000
-2.5350 3.1441 0.4907 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9211 2.6945 -1.3196 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3431 2.5483 2.5713 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7653 1.4850 -2.9127 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4409 -4.1800 -1.1820 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5438 -2.1748 -1.1916 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9007 -5.1817 -0.3643 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1883 -3.6358 1.1456 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3054 2.9239 -0.3942 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2965 2.4656 0.6859 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0759 2.2601 -0.2571 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5294 0.9471 0.6848 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7226 2.6113 1.0922 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0623 0.3919 -0.6419 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1188 2.0049 1.2928 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2834 -1.0987 -0.5687 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1380 0.4978 1.2502 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2504 -1.9569 -0.9126 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3336 -0.1465 0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5135 2.8625 1.4012 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4693 2.4292 -2.5810 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5156 -1.5843 -0.1594 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9590 -0.2190 2.4237 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4549 -3.3351 -0.8454 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3508 -1.5407 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7200 -2.9622 -0.0922 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9761 -1.6130 2.3842 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8593 2.9948 0.7551 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9655 3.4795 -3.5279 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6897 -3.8378 -0.4351 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1722 -2.2740 1.1716 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1912 4.0154 -0.3334 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7502 2.7740 -1.3835 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9234 2.7729 1.6688 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9692 1.1750 -0.3430 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5982 0.4316 0.9498 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2284 0.6629 1.4798 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0942 2.2762 1.9233 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8210 3.7013 1.1730 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0017 0.8857 -0.9176 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3660 0.6001 -1.4611 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5189 2.3444 2.2573 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8127 2.4017 0.5404 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2859 -1.5682 -1.2294 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4832 0.4175 -0.8784 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3230 -0.9099 0.1117 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8030 0.2867 3.3724 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6867 -3.3403 0.2298 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8356 -2.1785 3.3014 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9598 2.2620 -0.0489 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9877 4.0095 0.3698 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6383 2.8056 1.4993 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0582 3.4786 -3.5427 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5846 4.4587 -3.2267 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6029 3.2594 -4.5361 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7567 -5.0943 -1.0767 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1862 -3.0760 -1.1432 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8108 -5.3438 -0.0618 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6598 -3.9426 0.3545 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 20 1 0 0 0 0
2 11 1 0 0 0 0
2 21 1 0 0 0 0
3 20 2 0 0 0 0
4 21 2 0 0 0 0
5 24 1 0 0 0 0
5 56 1 0 0 0 0
6 25 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 31 1 0 0 0 0
8 59 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 32 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
12 14 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 15 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 16 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 17 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 18 2 0 0 0 0
16 22 1 0 0 0 0
17 19 2 0 0 0 0
17 23 1 0 0 0 0
18 24 1 0 0 0 0
18 44 1 0 0 0 0
19 25 1 0 0 0 0
19 45 1 0 0 0 0
20 28 1 0 0 0 0
21 29 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
23 47 1 0 0 0 0
24 30 2 0 0 0 0
25 31 2 0 0 0 0
26 30 1 0 0 0 0
26 48 1 0 0 0 0
27 31 1 0 0 0 0
27 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
[(3S,5S)-5-acetyloxy-1,7-bis(3,4-dihydroxyphenyl)heptan-3-yl] acetate
4.2 InChl
InChI=1S/C23H28O8/c1-14(24)30-18(7-3-16-5-9-20(26)22(28)11-16)13-19(31-15(2)25)8-4-17-6-10-21(27)23(29)12-17/h5-6,9-12,18-19,26-29H,3-4,7-8,13H2,1-2H3/t18-,19-/m0/s1
4.3 InChlKey
BWSFBLYFHGZBRQ-OALUTQOASA-N
4.4 Canonical SMILES
CC(=O)OC(CCC1=CC(=C(C=C1)O)O)CC(CCC2=CC(=C(C=C2)O)O)OC(=O)C
4.5 lsomeric SMILES
CC(=O)O[C@@H](CCC1=CC(=C(C=C1)O)O)C[C@H](CCC2=CC(=C(C=C2)O)O)OC(=O)C
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
