3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
84 87 0 1 0 0 0 0 0999 V2000
0.4903 -4.0858 -0.5090 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7813 -2.1404 -0.1176 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8041 -0.2792 -0.1269 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7682 -4.8165 2.0605 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2022 -2.2527 2.5632 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2645 -2.7010 -2.4540 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3895 -0.7801 -2.0662 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2809 1.9582 0.3321 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2795 1.9203 -1.6708 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9374 -2.2923 0.6010 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0406 -2.2080 1.5332 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1497 3.5285 -0.4981 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1834 2.3344 3.9447 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7520 3.2600 2.1921 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1547 1.5740 -1.1647 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7012 1.1123 -2.8649 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1648 2.3769 -2.9158 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1425 -3.7614 1.1743 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1370 -2.6272 1.2423 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8212 -1.3475 -1.0753 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0474 -3.2006 0.4778 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2653 -1.6927 -1.4468 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0012 -0.4581 -1.9680 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9192 -4.2466 -0.2492 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8202 0.7325 -1.0263 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1015 -2.5349 -0.4435 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3508 0.9279 -0.6530 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5764 -3.3549 1.4679 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0341 2.2811 0.7931 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2045 -1.8082 0.7380 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7345 2.1446 2.1486 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0619 2.7461 -0.0925 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4567 -0.7051 -0.2232 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7903 3.0747 0.3773 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4629 2.4731 2.6185 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4909 2.9382 1.7328 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4524 -0.3042 -1.1043 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6990 -0.0712 -0.2469 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9370 0.9634 -1.1517 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6903 0.7305 -2.0091 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9326 1.3642 -2.0328 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2382 3.6385 -1.8661 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2332 1.8529 4.7813 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7264 2.2193 2.2048 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1254 1.1040 -0.2315 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4615 0.4132 -2.7754 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5068 -1.7302 0.7299 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2494 -1.0370 -1.9605 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6897 -3.7835 1.1510 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7972 -2.0990 -0.5778 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6735 -0.2077 -2.9838 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4507 -3.6460 -0.9947 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1747 -5.3006 -0.3940 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4312 0.6054 -0.1247 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6196 -2.8338 0.4761 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0747 -3.3850 -1.1343 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7859 1.2349 -1.5427 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6694 -3.0338 2.5129 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2511 -4.2072 1.3184 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3934 -5.5506 1.9344 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9217 -1.6009 2.5057 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7823 -2.3554 -3.2246 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7151 -0.9907 -1.1745 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7488 2.0518 -2.4750 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5346 1.7768 2.7822 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3542 2.8602 -1.1299 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4975 -0.8129 -1.0640 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4457 -0.4201 0.4579 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0190 4.3947 -2.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5217 2.6698 -2.2898 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6394 3.9833 -2.4229 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8363 1.8054 5.8008 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0820 2.5447 4.8031 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5310 0.8345 4.5091 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6603 2.6284 2.5997 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4041 1.3962 2.8506 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9084 1.8496 1.1906 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3580 2.5164 -3.4417 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0311 1.7010 -0.3817 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8053 1.2697 0.8029 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3987 0.0607 -0.4233 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7943 0.8447 -3.5289 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5753 -0.6468 -3.0275 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9807 0.5624 -1.8024 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 24 1 0 0 0 0
2 21 1 0 0 0 0
2 26 1 0 0 0 0
3 20 1 0 0 0 0
3 27 1 0 0 0 0
4 18 1 0 0 0 0
4 60 1 0 0 0 0
5 19 1 0 0 0 0
5 61 1 0 0 0 0
6 22 1 0 0 0 0
6 62 1 0 0 0 0
7 23 1 0 0 0 0
7 63 1 0 0 0 0
8 27 1 0 0 0 0
8 29 1 0 0 0 0
9 25 1 0 0 0 0
9 64 1 0 0 0 0
10 28 1 0 0 0 0
10 30 1 0 0 0 0
11 30 2 0 0 0 0
12 34 1 0 0 0 0
12 42 1 0 0 0 0
13 35 1 0 0 0 0
13 43 1 0 0 0 0
14 36 1 0 0 0 0
14 44 1 0 0 0 0
15 39 1 0 0 0 0
15 45 1 0 0 0 0
16 40 1 0 0 0 0
16 46 1 0 0 0 0
17 41 1 0 0 0 0
17 78 1 0 0 0 0
18 19 1 0 0 0 0
18 24 1 0 0 0 0
18 28 1 0 0 0 0
19 21 1 0 0 0 0
19 47 1 0 0 0 0
20 22 1 0 0 0 0
20 26 1 0 0 0 0
20 48 1 0 0 0 0
21 49 1 0 0 0 0
22 23 1 0 0 0 0
22 50 1 0 0 0 0
23 25 1 0 0 0 0
23 51 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
25 27 1 0 0 0 0
25 54 1 0 0 0 0
26 55 1 0 0 0 0
26 56 1 0 0 0 0
27 57 1 0 0 0 0
28 58 1 0 0 0 0
28 59 1 0 0 0 0
29 31 2 0 0 0 0
29 32 1 0 0 0 0
30 33 1 0 0 0 0
31 35 1 0 0 0 0
31 65 1 0 0 0 0
32 34 2 0 0 0 0
32 66 1 0 0 0 0
33 37 2 0 0 0 0
33 38 1 0 0 0 0
34 36 1 0 0 0 0
35 36 2 0 0 0 0
37 40 1 0 0 0 0
37 67 1 0 0 0 0
38 39 2 0 0 0 0
38 68 1 0 0 0 0
39 41 1 0 0 0 0
40 41 2 0 0 0 0
42 69 1 0 0 0 0
42 70 1 0 0 0 0
42 71 1 0 0 0 0
43 72 1 0 0 0 0
43 73 1 0 0 0 0
43 74 1 0 0 0 0
44 75 1 0 0 0 0
44 76 1 0 0 0 0
44 77 1 0 0 0 0
45 79 1 0 0 0 0
45 80 1 0 0 0 0
45 81 1 0 0 0 0
46 82 1 0 0 0 0
46 83 1 0 0 0 0
46 84 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3S,4R,5R)-3,4-dihydroxy-5-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3,4,5-trimethoxyphenoxy)oxan-2-yl]methoxy]oxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate
4.2 InChl
InChI=1S/C29H38O17/c1-37-15-6-13(7-16(38-2)20(15)30)26(35)43-11-29(36)12-44-28(25(29)34)42-10-19-21(31)22(32)23(33)27(46-19)45-14-8-17(39-3)24(41-5)18(9-14)40-4/h6-9,19,21-23,25,27-28,30-34,36H,10-12H2,1-5H3/t19-,21-,22+,23-,25+,27-,28-,29-/m1/s1
4.3 InChlKey
JXFLXUHEPVEMKK-UTDQSPDHSA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1O)OC)C(=O)OCC2(COC(C2O)OCC3C(C(C(C(O3)OC4=CC(=C(C(=C4)OC)OC)OC)O)O)O)O
4.5 lsomeric SMILES
COC1=CC(=CC(=C1O)OC)C(=O)OC[C@]2(CO[C@H]([C@@H]2O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC4=CC(=C(C(=C4)OC)OC)OC)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
