3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 53 0 1 0 0 0 0 0999 V2000
1.5168 -0.3893 0.1514 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2727 1.8150 0.0350 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1112 -3.6021 -0.5899 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3490 -1.8513 -0.0583 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7531 0.8884 -0.9637 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7410 -1.9486 -0.0132 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8595 -3.5536 1.2003 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4382 1.3201 2.8709 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7056 4.0887 -0.6309 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9983 -2.3000 -0.0216 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1001 -1.4040 -0.5878 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6152 -1.7272 -0.3399 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8775 0.0581 -0.2012 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4395 0.4947 -0.4809 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5029 -2.5405 0.3145 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0361 2.3799 -0.1165 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2973 2.7753 0.9951 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5259 2.5556 -1.3999 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8513 -2.5560 0.4959 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9615 3.3508 0.8222 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8332 2.5934 2.3769 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7328 3.1312 -1.5729 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4765 3.5288 -0.4620 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0853 -1.8426 0.0799 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2532 -2.5619 -0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0256 -0.4825 -0.1439 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4124 -1.8916 -0.4611 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1846 0.1879 -0.5348 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3780 -0.5167 -0.6934 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1333 -2.4024 1.0622 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1706 -1.5085 -1.6776 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4330 -1.7146 -1.4232 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1307 0.2149 0.8541 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2643 0.5026 -1.5647 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6210 -2.5260 1.4049 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5219 -3.5772 -0.0402 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9853 -3.5223 -1.5509 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4539 -2.7851 -0.3092 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5450 0.7622 -1.9051 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0967 2.2714 -2.2791 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5431 3.6584 1.6880 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4478 3.3614 3.0561 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9255 2.6636 2.4088 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1274 3.2706 -2.5757 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2917 -3.6329 0.1047 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1123 0.0904 -0.0146 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6681 0.6502 2.2043 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0797 4.2979 0.2422 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3415 -2.4402 -0.5852 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1591 1.2589 -0.7128 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2805 0.0055 -0.9973 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 14 1 0 0 0 0
2 14 1 0 0 0 0
2 16 1 0 0 0 0
3 10 1 0 0 0 0
3 37 1 0 0 0 0
4 11 1 0 0 0 0
4 38 1 0 0 0 0
5 13 1 0 0 0 0
5 39 1 0 0 0 0
6 15 1 0 0 0 0
6 19 1 0 0 0 0
7 19 2 0 0 0 0
8 21 1 0 0 0 0
8 47 1 0 0 0 0
9 23 1 0 0 0 0
9 48 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 30 1 0 0 0 0
11 13 1 0 0 0 0
11 31 1 0 0 0 0
12 15 1 0 0 0 0
12 32 1 0 0 0 0
13 14 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 20 1 0 0 0 0
17 21 1 0 0 0 0
18 22 2 0 0 0 0
18 40 1 0 0 0 0
19 24 1 0 0 0 0
20 23 2 0 0 0 0
20 41 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
22 23 1 0 0 0 0
22 44 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
25 45 1 0 0 0 0
26 28 2 0 0 0 0
26 46 1 0 0 0 0
27 29 2 0 0 0 0
27 49 1 0 0 0 0
28 29 1 0 0 0 0
28 50 1 0 0 0 0
29 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-hydroxy-2-(hydroxymethyl)phenoxy]oxan-2-yl]methyl benzoate
4.2 InChl
InChI=1S/C20H22O9/c21-9-12-8-13(22)6-7-14(12)28-20-18(25)17(24)16(23)15(29-20)10-27-19(26)11-4-2-1-3-5-11/h1-8,15-18,20-25H,9-10H2/t15-,16-,17+,18-,20-/m1/s1
4.3 InChlKey
FLROYCKIIJCTDY-BFMVXSJESA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C(=O)OCC2C(C(C(C(O2)OC3=C(C=C(C=C3)O)CO)O)O)O
4.5 lsomeric SMILES
C1=CC=C(C=C1)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(C=C(C=C3)O)CO)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
