3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 58 0 1 0 0 0 0 0999 V2000
-2.5344 0.0266 -0.2929 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4898 2.3583 -0.2190 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1131 -2.4341 0.5490 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6299 -0.0338 0.0073 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1151 2.3530 0.8373 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9414 -2.2071 -0.1230 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4645 -4.1191 -1.3131 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0926 3.9478 0.1671 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4559 -0.0839 0.4814 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3314 -4.7921 0.4060 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2177 -2.1977 0.7994 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5749 -1.2594 -0.0523 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2921 -0.0309 0.5079 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0728 -1.1881 0.2322 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5923 1.2601 0.0827 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0859 1.1839 0.3311 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3194 -2.3440 -0.4182 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0838 2.3614 -0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4861 3.6350 -0.6149 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0064 3.7183 -0.4055 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1164 -3.1663 -0.6331 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2957 -2.9102 -0.2523 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4990 4.3254 0.7387 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8568 3.1869 -1.3620 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8783 4.4029 0.9315 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2361 3.2645 -1.1691 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1511 -3.9823 -0.1018 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7090 -1.6074 -0.0629 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7469 3.8725 -0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0361 -1.3661 0.2927 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4782 -3.7409 0.2540 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9207 -2.4330 0.4513 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7605 -1.3288 -1.1312 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3702 -0.0855 1.6007 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8739 -1.2189 1.3122 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8001 1.4751 -0.9722 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8731 1.1652 1.4087 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6832 -3.3052 -0.0380 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4494 -2.3102 -1.5069 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9465 -2.3849 1.5059 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0417 -0.8709 0.2823 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9414 2.1803 1.7784 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8617 2.3030 1.0457 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6295 1.4921 -0.5179 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9771 4.5131 -0.1749 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7219 3.6963 -1.6856 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8302 4.7395 1.4877 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4681 2.7091 -2.2567 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2635 4.8785 1.8295 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9076 2.8477 -1.9148 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8041 -5.0009 -0.2526 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0327 -0.7678 -0.1973 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2673 4.3987 1.0110 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7080 0.5204 0.3348 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8508 -5.6191 0.2295 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6785 -3.0523 0.8629 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 16 1 0 0 0 0
2 16 1 0 0 0 0
2 18 1 0 0 0 0
3 12 1 0 0 0 0
3 40 1 0 0 0 0
4 13 1 0 0 0 0
4 41 1 0 0 0 0
5 15 1 0 0 0 0
5 42 1 0 0 0 0
6 17 1 0 0 0 0
6 21 1 0 0 0 0
7 21 2 0 0 0 0
8 29 1 0 0 0 0
8 53 1 0 0 0 0
9 30 1 0 0 0 0
9 54 1 0 0 0 0
10 31 1 0 0 0 0
10 55 1 0 0 0 0
11 32 1 0 0 0 0
11 56 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 33 1 0 0 0 0
13 15 1 0 0 0 0
13 34 1 0 0 0 0
14 17 1 0 0 0 0
14 35 1 0 0 0 0
15 16 1 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 19 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 20 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 23 2 0 0 0 0
20 24 1 0 0 0 0
21 22 1 0 0 0 0
22 27 2 0 0 0 0
22 28 1 0 0 0 0
23 25 1 0 0 0 0
23 47 1 0 0 0 0
24 26 2 0 0 0 0
24 48 1 0 0 0 0
25 29 2 0 0 0 0
25 49 1 0 0 0 0
26 29 1 0 0 0 0
26 50 1 0 0 0 0
27 31 1 0 0 0 0
27 51 1 0 0 0 0
28 30 2 0 0 0 0
28 52 1 0 0 0 0
30 32 1 0 0 0 0
31 32 2 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
4.2 InChl
InChI=1S/C21H24O11/c22-12-3-1-10(2-4-12)5-6-30-21-19(28)18(27)17(26)15(32-21)9-31-20(29)11-7-13(23)16(25)14(24)8-11/h1-4,7-8,15,17-19,21-28H,5-6,9H2/t15-,17-,18+,19-,21-/m1/s1
4.3 InChlKey
BHUHTEAJYSUNLI-PEVLUNPASA-N
4.4 Canonical SMILES
C1=CC(=CC=C1CCOC2C(C(C(C(O2)COC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)O)O
4.5 lsomeric SMILES
C1=CC(=CC=C1CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C3=CC(=C(C(=C3)O)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
