3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 68 0 1 0 0 0 0 0999 V2000
3.8008 0.0938 0.1985 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6989 -1.6215 -1.2410 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7640 0.9486 -0.4564 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2880 2.3499 0.5003 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7212 3.0493 -0.7640 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6719 -2.3826 -0.1874 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3389 -1.4918 1.9091 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7783 -2.1481 -2.2732 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6108 -2.7832 2.4005 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5509 -2.6333 -0.2004 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0799 -0.5060 -2.4590 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3628 2.0287 1.5760 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0130 -0.6826 -0.4169 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4029 0.7356 -0.8339 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5037 -0.8942 -0.5569 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5163 1.7768 -0.1507 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0362 1.4166 -0.2784 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0746 -2.2624 -0.0365 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9301 2.1846 0.5160 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9131 -1.9591 0.8642 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2768 1.9527 1.7222 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2132 2.2494 -0.6746 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4665 -2.1390 0.5824 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1078 1.7838 1.7380 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1714 2.0806 -0.6588 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8318 1.8478 0.5475 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3935 -2.3786 1.6344 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0268 -2.0590 -0.7232 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2754 1.6711 0.5642 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3325 -2.2260 -0.9881 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7528 -2.5457 1.3693 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2222 -2.4693 0.0581 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0328 1.3309 -0.5055 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4929 1.1330 -0.4837 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2364 1.6832 0.5475 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0933 0.3998 -1.4942 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4753 0.2116 -1.4729 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6184 1.4952 0.5689 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2378 0.7593 -0.4414 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3330 -0.8588 0.6175 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3625 0.8500 -1.9242 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1900 -0.8174 -1.6070 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7989 1.8835 0.9033 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7291 1.4935 -1.3297 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3744 -2.4120 1.0081 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5391 -3.0622 -0.6226 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4155 -1.4777 -2.1600 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2982 0.2644 -0.8950 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4771 2.9750 -1.7024 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8372 1.8995 2.6513 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7076 2.4519 -1.6202 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6041 1.5996 2.6878 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6941 2.1638 -1.6070 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0257 -2.4399 2.6550 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7086 -1.8539 -1.5439 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7299 1.8000 1.5426 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5744 1.1458 -1.4733 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7947 2.2804 1.3394 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5009 -0.0308 -2.2981 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0243 -1.9692 -2.8609 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1090 -2.8000 3.2334 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0119 -2.7826 0.6432 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3144 0.6087 -0.4308 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4033 -0.8099 -3.0884 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2973 1.8003 1.4324 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 17 1 0 0 0 0
2 13 1 0 0 0 0
2 47 1 0 0 0 0
3 14 1 0 0 0 0
3 48 1 0 0 0 0
4 17 1 0 0 0 0
4 19 1 0 0 0 0
5 16 1 0 0 0 0
5 49 1 0 0 0 0
6 18 1 0 0 0 0
6 20 1 0 0 0 0
7 20 2 0 0 0 0
8 30 1 0 0 0 0
8 60 1 0 0 0 0
9 31 1 0 0 0 0
9 61 1 0 0 0 0
10 32 1 0 0 0 0
10 62 1 0 0 0 0
11 37 1 0 0 0 0
11 64 1 0 0 0 0
12 38 1 0 0 0 0
12 65 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 40 1 0 0 0 0
14 16 1 0 0 0 0
14 41 1 0 0 0 0
15 18 1 0 0 0 0
15 42 1 0 0 0 0
16 17 1 0 0 0 0
16 43 1 0 0 0 0
17 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 21 2 0 0 0 0
19 22 1 0 0 0 0
20 23 1 0 0 0 0
21 24 1 0 0 0 0
21 50 1 0 0 0 0
22 25 2 0 0 0 0
22 51 1 0 0 0 0
23 27 2 0 0 0 0
23 28 1 0 0 0 0
24 26 2 0 0 0 0
24 52 1 0 0 0 0
25 26 1 0 0 0 0
25 53 1 0 0 0 0
26 29 1 0 0 0 0
27 31 1 0 0 0 0
27 54 1 0 0 0 0
28 30 2 0 0 0 0
28 55 1 0 0 0 0
29 33 2 0 0 0 0
29 56 1 0 0 0 0
30 32 1 0 0 0 0
31 32 2 0 0 0 0
33 34 1 0 0 0 0
33 57 1 0 0 0 0
34 35 2 0 0 0 0
34 36 1 0 0 0 0
35 38 1 0 0 0 0
35 58 1 0 0 0 0
36 37 2 0 0 0 0
36 59 1 0 0 0 0
37 39 1 0 0 0 0
38 39 2 0 0 0 0
39 63 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3S,4S,5R,6S)-6-[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
4.2 InChl
InChI=1S/C27H26O12/c28-16-7-14(8-17(29)11-16)2-1-13-3-5-18(6-4-13)38-27-25(35)24(34)23(33)21(39-27)12-37-26(36)15-9-19(30)22(32)20(31)10-15/h1-11,21,23-25,27-35H,12H2/b2-1+/t21-,23-,24+,25-,27-/m1/s1
4.3 InChlKey
HQQSMUBDNVIUPF-XMPPFBFMSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1C=CC2=CC(=CC(=C2)O)O)OC3C(C(C(C(O3)COC(=O)C4=CC(=C(C(=C4)O)O)O)O)O)O
4.5 lsomeric SMILES
C1=CC(=CC=C1/C=C/C2=CC(=CC(=C2)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C4=CC(=C(C(=C4)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
