3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 59 0 1 0 0 0 0 0999 V2000
2.9348 -0.3681 0.4037 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8632 -3.3900 -0.3462 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8460 -1.2889 -0.4451 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2870 1.8898 -0.0675 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6542 1.2073 -1.4597 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9842 -2.5856 0.5355 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5449 -0.7549 1.8748 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6590 3.7640 1.1543 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8297 -3.2950 -1.1657 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4389 -1.0375 -0.9677 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6483 -2.0571 0.1102 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4643 -1.0909 -0.7486 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1557 -1.7288 0.0283 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0833 0.3616 -0.4616 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5668 0.5530 -0.4821 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3325 -2.6045 0.9677 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9692 2.2553 -0.0277 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3970 2.6729 1.1739 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1980 2.2103 -1.1891 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1964 -1.6043 1.0702 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0535 3.0455 1.2141 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1455 2.5829 -1.1489 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7179 3.0004 0.0528 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1644 -1.7445 0.5044 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1189 3.3874 0.0949 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1268 -0.8894 0.8782 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5182 -0.9318 0.3946 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9683 3.3393 -1.1709 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0270 -2.1043 -0.1640 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3261 0.2008 0.4948 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3438 -2.1443 -0.6222 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6429 0.1610 0.0365 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1518 -1.0117 -0.5219 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9926 -2.0079 1.1505 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3497 -1.3228 -1.8140 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7875 -1.8757 -0.9967 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4975 0.6843 0.5010 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1920 0.4043 -1.5033 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4266 -2.2902 2.0144 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6538 -3.6494 0.9130 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5484 -3.4476 -1.2645 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9834 -1.0738 0.4932 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2987 0.9371 -2.3235 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9930 2.7082 2.0817 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6301 1.9051 -2.1378 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3699 3.3658 2.1624 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7080 2.5374 -2.0761 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3193 -2.5429 -0.2118 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9056 -0.0902 1.5822 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9978 2.3226 -1.5710 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5804 4.0437 -1.9111 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9936 3.6338 -0.9253 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4294 -3.0087 -0.2372 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9490 1.1204 0.9334 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2614 1.0505 0.1214 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1318 -3.9722 -1.1550 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8435 -0.1658 -0.8176 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 15 1 0 0 0 0
2 11 1 0 0 0 0
2 41 1 0 0 0 0
3 12 1 0 0 0 0
3 42 1 0 0 0 0
4 15 1 0 0 0 0
4 17 1 0 0 0 0
5 14 1 0 0 0 0
5 43 1 0 0 0 0
6 16 1 0 0 0 0
6 20 1 0 0 0 0
7 20 2 0 0 0 0
8 25 2 0 0 0 0
9 31 1 0 0 0 0
9 56 1 0 0 0 0
10 33 1 0 0 0 0
10 57 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 34 1 0 0 0 0
12 14 1 0 0 0 0
12 35 1 0 0 0 0
13 16 1 0 0 0 0
13 36 1 0 0 0 0
14 15 1 0 0 0 0
14 37 1 0 0 0 0
15 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 21 1 0 0 0 0
18 44 1 0 0 0 0
19 22 2 0 0 0 0
19 45 1 0 0 0 0
20 24 1 0 0 0 0
21 23 2 0 0 0 0
21 46 1 0 0 0 0
22 23 1 0 0 0 0
22 47 1 0 0 0 0
23 25 1 0 0 0 0
24 26 2 0 0 0 0
24 48 1 0 0 0 0
25 28 1 0 0 0 0
26 27 1 0 0 0 0
26 49 1 0 0 0 0
27 29 2 0 0 0 0
27 30 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 31 1 0 0 0 0
29 53 1 0 0 0 0
30 32 2 0 0 0 0
30 54 1 0 0 0 0
31 33 2 0 0 0 0
32 33 1 0 0 0 0
32 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3S,4S,5R,6S)-6-(4-acetylphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
4.2 InChl
InChI=1S/C23H24O10/c1-12(24)14-4-6-15(7-5-14)32-23-22(30)21(29)20(28)18(33-23)11-31-19(27)9-3-13-2-8-16(25)17(26)10-13/h2-10,18,20-23,25-26,28-30H,11H2,1H3/b9-3+/t18-,20-,21+,22-,23-/m1/s1
4.3 InChlKey
VOQFGNABAAEXTC-PZPWNCOQSA-N
4.4 Canonical SMILES
CC(=O)C1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)/C=C/C3=CC(=C(C=C3)O)O)O)O)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
