3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
73 75 0 1 0 0 0 0 0999 V2000
2.0995 -2.5074 -0.4315 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2840 -1.0515 -0.5993 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4656 -3.2032 -0.0364 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3282 -5.7915 -0.8657 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3435 -6.1083 0.1913 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2320 2.6982 -2.6150 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7573 -2.6333 0.2580 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4522 2.0851 1.4442 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9122 1.9637 0.2072 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1304 3.8810 -0.5658 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3909 -0.7722 0.3141 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1900 1.3631 -0.4510 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3662 1.3472 -0.6062 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1545 -3.4017 -0.5644 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7463 -2.2820 -0.0434 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3623 -4.7755 -0.1366 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8566 -4.9191 -0.4252 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6322 -3.7152 0.1147 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7412 0.0598 0.1555 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6994 2.5798 0.3699 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1039 1.2079 0.7540 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9013 2.5756 -1.3643 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1087 -3.7790 -0.2634 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1491 2.9256 0.1233 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5157 0.6828 0.6373 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1475 2.3437 0.9045 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4894 3.8262 -0.8861 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5791 1.5710 0.4759 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7557 -0.6903 0.6899 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4863 2.6621 0.6761 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8281 4.1447 -1.1142 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8824 1.0861 0.3670 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0591 -1.1751 0.5813 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8265 3.5626 -0.3333 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1225 -0.2869 0.4197 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0196 1.1758 2.4544 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5808 3.3503 0.1634 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6014 1.4287 -1.4681 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6056 0.4721 -1.2268 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2418 -3.3467 -1.6560 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6768 -2.2334 1.0524 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1494 -4.9620 0.9225 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0150 -5.0226 -1.5057 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5651 -3.6616 1.2100 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8350 0.0645 0.1123 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4506 -0.0441 1.2061 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1151 3.4778 0.1449 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5416 2.4054 1.4426 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1137 2.1722 1.2793 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5670 0.5297 1.4249 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9646 2.4575 -1.5903 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7787 3.5056 -0.8028 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2337 -3.7664 -1.3513 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5902 -4.6721 0.1460 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4119 -3.2656 0.9326 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1726 -5.6421 -1.8139 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2202 -6.0207 1.1519 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8241 1.6589 1.6810 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7206 4.2837 -1.5032 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6019 3.4792 -3.0609 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3343 2.6274 0.4516 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9375 -1.3858 0.8319 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6936 -2.6919 0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0792 4.8473 -1.9043 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2320 -2.2470 0.6277 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1749 4.5175 -1.2999 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3644 -1.7427 0.3716 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9171 0.8114 2.9651 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5227 0.2996 2.0234 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4048 1.6751 3.2110 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5178 3.9010 0.0298 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9480 3.5875 -0.6987 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1447 3.6913 1.1086 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 18 1 0 0 0 0
2 15 1 0 0 0 0
2 19 1 0 0 0 0
3 14 1 0 0 0 0
3 55 1 0 0 0 0
4 16 1 0 0 0 0
4 56 1 0 0 0 0
5 17 1 0 0 0 0
5 57 1 0 0 0 0
6 22 1 0 0 0 0
6 60 1 0 0 0 0
7 23 1 0 0 0 0
7 63 1 0 0 0 0
8 30 1 0 0 0 0
8 36 1 0 0 0 0
9 32 1 0 0 0 0
9 37 1 0 0 0 0
10 34 1 0 0 0 0
10 66 1 0 0 0 0
11 35 1 0 0 0 0
11 67 1 0 0 0 0
12 13 1 0 0 0 0
12 19 1 0 0 0 0
12 20 1 0 0 0 0
12 38 1 0 0 0 0
13 21 1 0 0 0 0
13 22 1 0 0 0 0
13 39 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 40 1 0 0 0 0
15 41 1 0 0 0 0
16 17 1 0 0 0 0
16 42 1 0 0 0 0
17 18 1 0 0 0 0
17 43 1 0 0 0 0
18 23 1 0 0 0 0
18 44 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 24 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 25 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
24 26 2 0 0 0 0
24 27 1 0 0 0 0
25 28 2 0 0 0 0
25 29 1 0 0 0 0
26 30 1 0 0 0 0
26 58 1 0 0 0 0
27 31 2 0 0 0 0
27 59 1 0 0 0 0
28 32 1 0 0 0 0
28 61 1 0 0 0 0
29 33 2 0 0 0 0
29 62 1 0 0 0 0
30 34 2 0 0 0 0
31 34 1 0 0 0 0
31 64 1 0 0 0 0
32 35 2 0 0 0 0
33 35 1 0 0 0 0
33 65 1 0 0 0 0
36 68 1 0 0 0 0
36 69 1 0 0 0 0
36 70 1 0 0 0 0
37 71 1 0 0 0 0
37 72 1 0 0 0 0
37 73 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R,4S,5S,6R)-2-[(2R,3R)-4-hydroxy-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]butoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
4.2 InChl
InChI=1S/C26H36O11/c1-34-20-9-14(3-5-18(20)29)7-16(11-27)17(8-15-4-6-19(30)21(10-15)35-2)13-36-26-25(33)24(32)23(31)22(12-28)37-26/h3-6,9-10,16-17,22-33H,7-8,11-13H2,1-2H3/t16-,17-,22+,23+,24-,25+,26+/m0/s1
4.3 InChlKey
DRLPXFRWJUZTMG-DNABOVRESA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)CC(CO)C(CC2=CC(=C(C=C2)O)OC)COC3C(C(C(C(O3)CO)O)O)O)O
4.5 lsomeric SMILES
COC1=C(C=CC(=C1)C[C@@H](CO)[C@@H](CC2=CC(=C(C=C2)O)OC)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)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
