3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 48 0 1 0 0 0 0 0999 V2000
2.8063 4.1792 0.8200 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0166 3.8370 1.2125 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9442 -3.3580 0.6691 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4998 -4.4441 0.5431 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2857 -2.8077 0.6700 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5681 -2.2005 -0.7960 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5646 3.3283 -0.2984 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7748 1.8714 0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1660 3.5940 -0.8604 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6110 0.8981 -1.0435 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0566 3.2647 0.1254 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9154 2.1688 -0.2866 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0148 1.9045 0.7434 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8450 -0.5297 -0.6185 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9633 0.8034 0.3329 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7766 -1.2896 -0.1671 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1248 -1.0589 -0.6864 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6827 -0.5043 0.6945 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0968 1.1218 -0.3977 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9931 -2.6105 0.2256 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3413 -2.3797 -0.2933 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2755 -3.1555 0.1625 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5591 -1.5211 0.3157 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9730 0.1049 -0.7768 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7043 -1.2166 -0.4201 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3012 3.5945 -1.0658 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0919 1.6119 0.9492 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7807 1.7697 0.5594 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0573 4.6613 -1.0911 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0000 3.0565 -1.7987 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6185 0.9668 -1.4982 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3170 1.1600 -1.8425 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3650 2.4644 -1.2417 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3451 1.2513 -0.4511 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5641 1.6522 1.7127 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5829 2.8265 0.9262 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7163 4.0173 1.1219 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7761 -0.8701 -0.1142 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9616 -0.4624 -1.0382 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7876 -0.7375 1.2654 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3132 2.1477 -0.6815 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3428 -2.7982 -0.3443 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8632 0.3488 -1.3504 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1497 -4.3016 0.5703 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7931 -4.7366 1.1409 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4528 -2.8282 1.1719 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2270 -3.0496 -0.4652 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 37 1 0 0 0 0
2 11 2 0 0 0 0
3 20 1 0 0 0 0
3 44 1 0 0 0 0
4 22 1 0 0 0 0
4 45 1 0 0 0 0
5 23 1 0 0 0 0
5 46 1 0 0 0 0
6 25 1 0 0 0 0
6 47 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 26 1 0 0 0 0
8 10 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 11 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 14 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 15 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
15 18 2 0 0 0 0
15 19 1 0 0 0 0
16 20 1 0 0 0 0
16 38 1 0 0 0 0
17 21 2 0 0 0 0
17 39 1 0 0 0 0
18 23 1 0 0 0 0
18 40 1 0 0 0 0
19 24 2 0 0 0 0
19 41 1 0 0 0 0
20 22 2 0 0 0 0
21 22 1 0 0 0 0
21 42 1 0 0 0 0
23 25 2 0 0 0 0
24 25 1 0 0 0 0
24 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5S)-1,7-bis(3,4-dihydroxyphenyl)-5-hydroxyheptan-3-one
4.2 InChl
InChI=1S/C19H22O6/c20-14(5-1-12-3-7-16(22)18(24)9-12)11-15(21)6-2-13-4-8-17(23)19(25)10-13/h3-4,7-10,14,20,22-25H,1-2,5-6,11H2/t14-/m0/s1
4.3 InChlKey
MVIYWFBLVAFZID-AWEZNQCLSA-N
4.4 Canonical SMILES
C1=CC(=C(C=C1CCC(CC(=O)CCC2=CC(=C(C=C2)O)O)O)O)O
4.5 lsomeric SMILES
C1=CC(=C(C=C1CC[C@@H](CC(=O)CCC2=CC(=C(C=C2)O)O)O)O)O
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
