3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
82 85 0 1 0 0 0 0 0999 V2000
4.6899 -0.2302 0.3697 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7848 -3.2500 0.2445 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5821 -1.1553 -0.5983 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8168 1.8272 -0.7276 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1671 0.9122 -2.0714 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8891 -1.9847 1.4595 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1121 -0.2106 1.4096 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1541 -0.0215 2.6323 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4534 1.4767 -2.6307 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3218 1.1371 -1.0614 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5965 2.8762 -0.4706 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6324 -1.5736 -0.5087 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0110 2.7113 2.4749 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4018 -2.7260 -1.6616 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9119 -1.7286 -1.0058 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4894 -1.8620 0.3735 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1658 -1.1248 -0.7831 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9740 -1.6317 0.3482 C 0 0 1 0 0 0 0 0 0 0 0 0
6.7227 0.3352 -0.8446 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2005 0.4528 -0.7737 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2765 -2.2510 1.5552 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4749 2.0864 -0.6663 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4545 -0.8308 2.0432 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6332 1.6474 -1.6882 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9482 2.7885 0.4179 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9885 -0.6686 1.8730 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6074 1.1255 1.3474 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2648 1.9105 -1.6261 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2727 1.3710 -0.0197 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5797 3.0514 0.4801 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7381 2.6124 -0.5419 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3534 -1.2009 0.7511 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2462 0.0152 2.8359 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7664 -0.3657 1.5547 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5103 0.5406 -0.2852 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0241 -1.0495 0.5918 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5459 1.3661 2.5270 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1313 0.1666 2.6767 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3911 -0.7256 -0.8580 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7699 1.0412 0.0442 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5314 -1.4912 -1.1013 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9101 0.2756 -0.1991 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7909 -0.9906 -0.7719 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0717 0.7666 -3.7022 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8012 -2.2576 -1.4445 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0791 -3.1632 -1.9682 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9139 -1.5225 1.3260 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9728 -1.6324 -1.7357 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5272 -2.0619 -0.5585 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1858 0.9143 -0.0370 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7756 0.0018 -1.6803 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6882 -1.8742 2.4996 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4060 -3.3384 1.5583 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3755 -3.5692 -0.5779 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7856 -0.7227 0.2485 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7613 0.4162 -2.8028 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0953 1.1297 -2.5207 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5990 3.1307 1.2178 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7798 1.8473 1.4138 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5483 2.4297 -0.1058 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1822 3.5975 1.3313 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9714 -1.7079 0.0187 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7258 0.4321 3.7176 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3970 0.6780 2.5294 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0177 1.2186 3.4746 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6928 0.6932 3.4425 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3921 -1.0771 -1.0868 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8800 2.0279 0.4853 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5535 1.7087 -0.8924 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8853 0.6783 0.0613 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7809 3.3570 0.3545 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6029 2.8366 3.2361 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2776 0.4857 -4.4020 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7722 1.4016 -4.2551 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5344 -0.1648 -3.3584 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4506 -2.6080 -2.2536 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0656 -1.5856 -1.8980 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3396 -3.1465 -1.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6902 -1.2230 -0.7150 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1645 -4.1623 -2.4082 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4678 -3.2664 -1.0650 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6062 -2.5246 -2.7222 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 20 1 0 0 0 0
2 16 1 0 0 0 0
2 54 1 0 0 0 0
3 17 1 0 0 0 0
3 55 1 0 0 0 0
4 20 1 0 0 0 0
4 22 1 0 0 0 0
5 19 1 0 0 0 0
5 56 1 0 0 0 0
6 21 1 0 0 0 0
6 23 1 0 0 0 0
7 27 1 0 0 0 0
7 34 1 0 0 0 0
8 23 2 0 0 0 0
9 28 1 0 0 0 0
9 44 1 0 0 0 0
10 29 1 0 0 0 0
10 69 1 0 0 0 0
11 31 1 0 0 0 0
11 71 1 0 0 0 0
12 36 1 0 0 0 0
12 45 1 0 0 0 0
13 37 1 0 0 0 0
13 72 1 0 0 0 0
14 41 1 0 0 0 0
14 46 1 0 0 0 0
15 43 1 0 0 0 0
15 79 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
16 47 1 0 0 0 0
17 19 1 0 0 0 0
17 48 1 0 0 0 0
18 21 1 0 0 0 0
18 49 1 0 0 0 0
19 20 1 0 0 0 0
19 50 1 0 0 0 0
20 51 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
22 24 2 0 0 0 0
22 25 1 0 0 0 0
23 26 1 0 0 0 0
24 28 1 0 0 0 0
24 57 1 0 0 0 0
25 30 2 0 0 0 0
25 58 1 0 0 0 0
26 32 2 0 0 0 0
26 33 1 0 0 0 0
27 29 1 0 0 0 0
27 37 1 0 0 0 0
27 59 1 0 0 0 0
28 31 2 0 0 0 0
29 35 1 0 0 0 0
29 60 1 0 0 0 0
30 31 1 0 0 0 0
30 61 1 0 0 0 0
32 36 1 0 0 0 0
32 62 1 0 0 0 0
33 38 2 0 0 0 0
33 63 1 0 0 0 0
34 36 2 0 0 0 0
34 38 1 0 0 0 0
35 39 2 0 0 0 0
35 40 1 0 0 0 0
37 64 1 0 0 0 0
37 65 1 0 0 0 0
38 66 1 0 0 0 0
39 41 1 0 0 0 0
39 67 1 0 0 0 0
40 42 2 0 0 0 0
40 68 1 0 0 0 0
41 43 2 0 0 0 0
42 43 1 0 0 0 0
42 70 1 0 0 0 0
44 73 1 0 0 0 0
44 74 1 0 0 0 0
44 75 1 0 0 0 0
45 76 1 0 0 0 0
45 77 1 0 0 0 0
45 78 1 0 0 0 0
46 80 1 0 0 0 0
46 81 1 0 0 0 0
46 82 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-3-methoxyphenoxy)oxan-2-yl]methyl 4-[(1S,2R)-1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3-methoxybenzoate
4.2 InChl
InChI=1S/C31H36O15/c1-40-21-10-15(4-7-18(21)33)26(35)24(13-32)45-20-9-5-16(11-23(20)42-3)30(39)43-14-25-27(36)28(37)29(38)31(46-25)44-17-6-8-19(34)22(12-17)41-2/h4-12,24-29,31-38H,13-14H2,1-3H3/t24-,25-,26+,27-,28+,29-,31-/m1/s1
4.3 InChlKey
VHXFEDDJLWZWIC-ILAUHLGSSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)[C@@H]([C@@H](CO)OC2=C(C=C(C=C2)C(=O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC4=CC(=C(C=C4)O)OC)O)O)O)OC)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
