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
-3.0236 -1.9077 0.2204 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7737 0.4078 0.3621 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0018 0.1147 -0.1059 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9984 -2.5073 0.7958 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6326 -4.6357 -0.2838 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4153 3.7380 0.1432 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7917 -3.8861 -0.4979 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9707 3.5371 1.7568 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6991 -0.2654 1.4091 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5868 -1.3228 -0.6978 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6354 0.8886 0.6202 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8024 -0.9448 0.4119 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1835 -2.2878 0.0242 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2132 -0.7974 -0.1580 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1483 -3.4415 0.2985 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5294 -3.1465 -0.2914 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7070 0.9805 -0.5496 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0116 1.9423 -1.4947 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5409 -4.2297 0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7819 1.7061 0.2362 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4290 3.0996 -0.6969 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3734 3.0451 0.8013 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8532 4.1681 -1.6173 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3005 0.1373 0.3246 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1645 0.7424 -0.7562 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6257 0.7779 -0.3899 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4370 -0.2988 -0.7161 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1368 1.8873 0.2677 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7898 -0.2656 -0.3773 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4895 1.9203 0.6068 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3161 0.8440 0.2841 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8415 -0.8417 1.5052 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1270 -2.2812 -1.0283 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1513 -0.7431 -1.2539 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2136 -3.5988 1.3831 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4817 -3.0793 -1.3869 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2025 0.1851 -1.1225 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7426 2.3164 -2.2225 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2113 1.4428 -2.0516 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6755 -4.3078 1.1538 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2516 -5.2084 -0.3218 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6474 1.8946 -0.4100 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1043 1.0800 1.0765 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6270 2.7473 -0.0371 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3626 -3.3695 0.5316 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1156 -5.3867 0.0997 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0661 3.7594 -2.2583 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6344 4.6021 -2.2511 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4326 4.9916 -1.0300 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0435 -3.0138 -0.1493 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0307 0.1604 -1.6762 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8091 1.7604 -0.9567 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0227 -1.1630 -1.2291 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5011 2.7296 0.5251 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8931 2.7875 1.1225 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0521 -1.9971 -1.1509 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0551 0.0631 0.3216 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 16 1 0 0 0 0
2 14 1 0 0 0 0
2 17 1 0 0 0 0
3 12 1 0 0 0 0
3 24 1 0 0 0 0
4 13 1 0 0 0 0
4 45 1 0 0 0 0
5 15 1 0 0 0 0
5 46 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 19 1 0 0 0 0
7 50 1 0 0 0 0
8 22 2 0 0 0 0
9 24 2 0 0 0 0
10 29 1 0 0 0 0
10 56 1 0 0 0 0
11 31 1 0 0 0 0
11 57 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 32 1 0 0 0 0
13 15 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
15 16 1 0 0 0 0
15 35 1 0 0 0 0
16 19 1 0 0 0 0
16 36 1 0 0 0 0
17 18 1 0 0 0 0
17 20 1 0 0 0 0
17 37 1 0 0 0 0
18 21 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
20 22 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
21 23 1 0 0 0 0
21 44 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
25 51 1 0 0 0 0
25 52 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
27 29 1 0 0 0 0
27 53 1 0 0 0 0
28 30 2 0 0 0 0
28 54 1 0 0 0 0
29 31 2 0 0 0 0
30 31 1 0 0 0 0
30 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,4R)-2-methyl-6-oxooxan-4-yl]oxyoxan-3-yl] 2-(3,4-dihydroxyphenyl)acetate
4.2 InChl
InChI=1S/C20H26O11/c1-9-4-11(7-16(25)28-9)29-20-19(18(27)17(26)14(8-21)30-20)31-15(24)6-10-2-3-12(22)13(23)5-10/h2-3,5,9,11,14,17-23,26-27H,4,6-8H2,1H3/t9-,11-,14-,17-,18+,19-,20-/m1/s1
4.3 InChlKey
XYVFWDDUZMOSCQ-ONALKCFGSA-N
4.4 Canonical SMILES
C[C@@H]1C[C@H](CC(=O)O1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)OC(=O)CC3=CC(=C(C=C3)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
