3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 62 0 1 0 0 0 0 0999 V2000
-2.5020 -0.2469 -0.2322 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6734 -0.4776 1.2016 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9041 -4.0004 0.7096 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8575 -2.6768 -1.6710 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1398 -3.2965 1.2663 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0552 0.7238 -0.6823 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7015 -1.8113 0.9460 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7230 2.1570 -0.8523 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1530 -3.0390 -0.0339 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1098 -2.0188 -0.6521 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1638 -2.3668 0.9158 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3320 -0.8347 -1.2377 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5130 -1.1484 0.2617 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2563 0.2625 -1.7563 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4145 0.1773 0.6925 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3206 1.5139 0.3049 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6251 -0.5033 0.5624 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7418 0.1528 0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4373 2.1699 -0.2129 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6479 1.4895 -0.3431 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9272 2.2403 0.4314 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0027 -0.5540 -0.0913 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5350 2.7841 -0.7001 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5195 2.3968 1.6846 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9217 -0.5482 0.9581 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2958 -1.2375 -1.2712 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7352 3.4845 -0.5785 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7196 3.0971 1.8061 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3274 3.6410 0.6747 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1338 -1.2258 0.8274 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5079 -1.9153 -1.4019 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5232 3.5201 -1.2183 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4270 -1.9094 -0.3526 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6260 -3.6022 -0.8133 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8213 -1.6856 0.1124 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6597 -2.0761 1.8493 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7044 -1.1635 -2.0765 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8947 -1.4855 -0.5836 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9093 -0.1092 -2.5519 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6762 1.1063 -2.1401 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3929 -3.5294 1.4059 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2386 -2.9499 -2.3695 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6930 -3.5751 0.4488 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6216 1.4334 -1.0303 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3112 3.2117 -0.4896 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0950 2.6666 -1.6876 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0586 1.9897 2.5815 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8482 -2.0732 1.3317 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7088 -0.0200 1.8845 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5905 -1.2517 -2.0988 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2104 3.9051 -1.4598 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1802 3.2202 2.7819 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2626 4.1852 0.7691 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8494 -1.2213 1.6443 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7363 -2.4475 -2.3207 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4785 3.8907 -1.6050 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7959 3.6200 -2.0314 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2740 4.1409 -0.3508 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3708 -2.4370 -0.4544 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 13 1 0 0 0 0
2 13 1 0 0 0 0
2 15 1 0 0 0 0
3 9 1 0 0 0 0
3 41 1 0 0 0 0
4 10 1 0 0 0 0
4 42 1 0 0 0 0
5 11 1 0 0 0 0
5 43 1 0 0 0 0
6 14 1 0 0 0 0
6 44 1 0 0 0 0
7 17 1 0 0 0 0
7 48 1 0 0 0 0
8 20 1 0 0 0 0
8 32 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 34 1 0 0 0 0
10 12 1 0 0 0 0
10 35 1 0 0 0 0
11 13 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
13 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 16 1 0 0 0 0
15 17 2 0 0 0 0
16 19 2 0 0 0 0
16 21 1 0 0 0 0
17 18 1 0 0 0 0
18 20 2 0 0 0 0
18 22 1 0 0 0 0
19 20 1 0 0 0 0
19 45 1 0 0 0 0
21 23 2 0 0 0 0
21 24 1 0 0 0 0
22 25 2 0 0 0 0
22 26 1 0 0 0 0
23 27 1 0 0 0 0
23 46 1 0 0 0 0
24 28 2 0 0 0 0
24 47 1 0 0 0 0
25 30 1 0 0 0 0
25 49 1 0 0 0 0
26 31 2 0 0 0 0
26 50 1 0 0 0 0
27 29 2 0 0 0 0
27 51 1 0 0 0 0
28 29 1 0 0 0 0
28 52 1 0 0 0 0
29 53 1 0 0 0 0
30 33 2 0 0 0 0
30 54 1 0 0 0 0
31 33 1 0 0 0 0
31 55 1 0 0 0 0
32 56 1 0 0 0 0
32 57 1 0 0 0 0
32 58 1 0 0 0 0
33 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R,4S,5S,6R)-2-(2-hydroxy-4-methoxy-3,6-diphenylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
4.2 InChl
InChI=1S/C25H26O8/c1-31-17-12-16(14-8-4-2-5-9-14)24(21(28)19(17)15-10-6-3-7-11-15)33-25-23(30)22(29)20(27)18(13-26)32-25/h2-12,18,20,22-23,25-30H,13H2,1H3/t18-,20-,22+,23-,25+/m1/s1
4.3 InChlKey
WDSDGOGILPOQEE-DNWJDABFSA-N
4.4 Canonical SMILES
COC1=C(C(=C(C(=C1)C2=CC=CC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)C4=CC=CC=C4
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
