3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 63 0 1 0 0 0 0 0999 V2000
2.4302 0.2574 -0.3181 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1633 2.5917 0.3857 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5265 0.0853 -0.0783 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2491 -2.0625 -0.1480 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8872 -2.1716 0.8703 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9750 2.5873 -0.2178 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5561 1.2723 -2.0603 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1160 -2.3062 -2.0640 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5911 -1.9972 2.6867 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2366 -2.1815 0.4659 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4889 0.6064 -1.6650 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2549 3.3442 2.0657 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1998 2.0081 0.6154 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5469 1.4279 -0.1593 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1992 0.1823 0.4407 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0480 1.4579 0.1489 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4176 -1.0806 0.0788 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9226 -0.9047 0.3450 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3536 2.6298 -0.5377 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8900 -2.0916 0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1805 1.8708 -1.0642 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3293 -2.0285 1.2799 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0647 -2.1851 -1.1164 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3213 -2.2156 -0.9612 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0565 -2.0589 1.4350 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2361 1.9057 -0.6210 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8818 -2.1524 0.3145 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5904 2.6137 0.5275 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2131 1.2328 -1.3544 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5444 1.2677 -0.9395 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9217 2.6487 0.9424 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8986 1.9757 0.2089 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4628 -2.3662 -3.3305 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8825 -0.7004 3.2037 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8433 -3.4628 0.6163 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7148 1.4458 -1.2430 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3031 0.2808 1.5276 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8688 1.5437 1.2295 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5909 -1.3525 -0.9692 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7500 -0.8176 1.4258 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5084 2.6141 -1.6236 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7482 3.5826 -0.1699 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0077 2.5925 1.3456 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4671 -0.0211 -1.0430 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7419 -1.9501 1.8059 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9619 -1.9740 2.1620 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5643 -2.2288 -2.0783 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8508 3.1466 1.1192 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9445 0.6868 -2.2551 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2455 -2.4330 -4.0933 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8487 -3.2682 -3.4254 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8962 -1.4519 -3.5369 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9824 -0.0773 3.2164 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6642 -0.2193 2.6080 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2446 -0.8135 4.2292 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9219 -3.3199 0.7244 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4657 -3.9651 1.5125 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6596 -4.0825 -0.2671 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0594 0.1650 -2.4179 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4524 3.7428 2.4437 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2546 2.5422 1.4268 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 18 1 0 0 0 0
2 14 1 0 0 0 0
2 43 1 0 0 0 0
3 15 1 0 0 0 0
3 44 1 0 0 0 0
4 18 1 0 0 0 0
4 20 1 0 0 0 0
5 17 1 0 0 0 0
5 45 1 0 0 0 0
6 19 1 0 0 0 0
6 21 1 0 0 0 0
7 21 2 0 0 0 0
8 24 1 0 0 0 0
8 33 1 0 0 0 0
9 25 1 0 0 0 0
9 34 1 0 0 0 0
10 27 1 0 0 0 0
10 35 1 0 0 0 0
11 30 1 0 0 0 0
11 59 1 0 0 0 0
12 31 1 0 0 0 0
12 60 1 0 0 0 0
13 32 1 0 0 0 0
13 61 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 36 1 0 0 0 0
15 17 1 0 0 0 0
15 37 1 0 0 0 0
16 19 1 0 0 0 0
16 38 1 0 0 0 0
17 18 1 0 0 0 0
17 39 1 0 0 0 0
18 40 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
20 22 2 0 0 0 0
20 23 1 0 0 0 0
21 26 1 0 0 0 0
22 25 1 0 0 0 0
22 46 1 0 0 0 0
23 24 2 0 0 0 0
23 47 1 0 0 0 0
24 27 1 0 0 0 0
25 27 2 0 0 0 0
26 28 2 0 0 0 0
26 29 1 0 0 0 0
28 31 1 0 0 0 0
28 48 1 0 0 0 0
29 30 2 0 0 0 0
29 49 1 0 0 0 0
30 32 1 0 0 0 0
31 32 2 0 0 0 0
33 50 1 0 0 0 0
33 51 1 0 0 0 0
33 52 1 0 0 0 0
34 53 1 0 0 0 0
34 54 1 0 0 0 0
34 55 1 0 0 0 0
35 56 1 0 0 0 0
35 57 1 0 0 0 0
35 58 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-(3,4,5-trimethoxyphenoxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
4.2 InChl
InChI=1S/C22H26O13/c1-30-13-6-10(7-14(31-2)20(13)32-3)34-22-19(28)18(27)17(26)15(35-22)8-33-21(29)9-4-11(23)16(25)12(24)5-9/h4-7,15,17-19,22-28H,8H2,1-3H3/t15-,17-,18+,19-,22-/m1/s1
4.3 InChlKey
KIFTYWBRCWVSAV-DRASZATQSA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1OC)OC)OC2C(C(C(C(O2)COC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)O
4.5 lsomeric SMILES
COC1=CC(=CC(=C1OC)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C3=CC(=C(C(=C3)O)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
