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
1.2219 -1.2110 -0.0405 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5105 -1.2670 -0.3352 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6914 -2.0650 -0.5785 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7871 -4.8156 -0.5219 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5919 -4.5609 0.1293 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0834 0.1890 -0.1768 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6704 -2.0307 -0.9269 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5421 1.0611 0.9520 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2268 1.6882 0.0932 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9541 -0.6923 0.3042 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2748 4.7822 -1.3888 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1907 2.3168 2.7685 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1715 1.2171 2.3607 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5811 -2.4133 -0.4705 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3921 -3.6288 -0.0151 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8323 -3.5403 -0.5203 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4447 -2.1745 -0.2098 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5103 -1.0385 -0.6261 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8260 -2.4205 0.1184 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8405 -1.2058 0.1779 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3170 0.2440 0.0747 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7886 0.3805 0.4644 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6436 -0.6657 -0.2500 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0317 -2.0514 -0.0998 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3861 1.3309 -0.4618 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9299 2.1646 0.5591 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1324 1.6568 -1.7942 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2201 3.3242 0.2478 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4226 2.8163 -2.1055 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9663 3.6500 -1.0845 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1832 1.8415 1.9566 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0522 5.0553 -2.7714 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3272 2.0624 4.1707 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4899 -2.3875 -1.5650 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3896 -3.7021 1.0793 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8839 -3.7579 -1.5935 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6907 -2.0970 0.8560 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4223 -1.0205 -1.7203 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7676 -2.3906 1.2134 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3691 -3.3211 -0.1883 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8364 -1.5196 1.2313 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1511 0.6271 -0.9394 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9194 0.3104 1.5507 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7335 -0.4033 -1.3112 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6071 -2.7801 -0.6815 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0625 -2.3974 0.9412 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7717 -4.7541 -1.4923 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5797 -4.3847 1.0855 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4737 -2.0963 -1.8769 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6513 0.7203 1.8562 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1417 1.7734 -0.8717 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4676 -1.3567 -0.1864 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4962 1.0318 -2.6048 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8650 3.9982 1.0238 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2646 3.0115 -3.1606 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5124 5.9917 -2.8289 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5643 4.2810 -3.2403 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9942 5.2167 -3.3064 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4647 2.4986 4.6813 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2383 2.5329 4.5522 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3406 0.9848 4.3586 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 18 1 0 0 0 0
2 19 1 0 0 0 0
2 20 1 0 0 0 0
3 20 1 0 0 0 0
3 24 1 0 0 0 0
4 15 1 0 0 0 0
4 47 1 0 0 0 0
5 16 1 0 0 0 0
5 48 1 0 0 0 0
6 18 1 0 0 0 0
6 25 1 0 0 0 0
7 17 1 0 0 0 0
7 49 1 0 0 0 0
8 21 1 0 0 0 0
8 50 1 0 0 0 0
9 22 1 0 0 0 0
9 51 1 0 0 0 0
10 23 1 0 0 0 0
10 52 1 0 0 0 0
11 30 1 0 0 0 0
11 32 1 0 0 0 0
12 31 1 0 0 0 0
12 33 1 0 0 0 0
13 31 2 0 0 0 0
14 15 1 0 0 0 0
14 19 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 17 1 0 0 0 0
16 36 1 0 0 0 0
17 18 1 0 0 0 0
17 37 1 0 0 0 0
18 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
20 21 1 0 0 0 0
20 41 1 0 0 0 0
21 22 1 0 0 0 0
21 42 1 0 0 0 0
22 23 1 0 0 0 0
22 43 1 0 0 0 0
23 24 1 0 0 0 0
23 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
26 28 1 0 0 0 0
26 31 1 0 0 0 0
27 29 2 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 30 1 0 0 0 0
29 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
33 60 1 0 0 0 0
33 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 5-methoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxybenzoate
4.2 InChl
InChI=1S/C20H28O13/c1-28-8-3-4-11(9(5-8)18(27)29-2)32-20-17(26)15(24)14(23)12(33-20)7-31-19-16(25)13(22)10(21)6-30-19/h3-5,10,12-17,19-26H,6-7H2,1-2H3/t10-,12-,13+,14-,15+,16-,17-,19+,20-/m1/s1
4.3 InChlKey
CDWVFJJMYKSVHM-HSMQXHTESA-N
4.4 Canonical SMILES
COC1=CC(=C(C=C1)OC2C(C(C(C(O2)COC3C(C(C(CO3)O)O)O)O)O)O)C(=O)OC
4.5 lsomeric SMILES
COC1=CC(=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)O)O)O)C(=O)OC
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
