3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 57 0 1 0 0 0 0 0999 V2000
-1.4668 -1.6867 -0.6797 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2972 0.4133 0.9067 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9161 -3.6443 2.1835 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4458 -5.0279 -2.3448 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4753 2.4915 -2.5087 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3626 1.2200 1.0945 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6010 1.0765 2.9197 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8326 2.8317 -1.0943 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0407 2.6520 -1.3531 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3938 3.9643 0.9992 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5113 0.4987 -2.1868 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1007 -0.6052 1.5039 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1122 -1.1437 0.4835 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1989 -1.7446 1.9746 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2222 -2.6138 0.8204 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1082 -0.0798 0.0609 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4291 -2.5436 -0.4176 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2722 -3.5271 0.9866 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0091 -3.3448 -1.4826 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2930 0.0870 0.7760 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8367 0.7285 -1.0419 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6811 -4.3364 -0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0434 -4.2421 -1.3089 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6575 0.9566 1.7057 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7526 1.7062 -1.4307 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2089 1.0646 0.3871 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9386 1.8742 -0.7162 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8189 1.4045 0.8963 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1172 0.7327 -0.2713 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5628 2.4803 1.3364 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6527 2.9026 0.5753 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2074 1.1551 -1.0323 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9750 2.2401 -0.6090 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3034 2.0593 -1.0584 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6286 -0.1684 2.3618 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6859 -1.9669 0.9345 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7676 -2.3784 2.6673 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6859 -1.3903 2.5103 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5113 -3.2695 -2.4442 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5011 -0.5430 1.6374 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9104 0.6119 -1.5989 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4982 -5.0423 0.0544 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6101 -4.3215 2.1082 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8951 -4.8315 -3.1222 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5350 -0.1189 -0.6085 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3079 2.9978 2.2572 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6130 2.2331 -2.8769 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3780 0.5748 1.8222 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4774 3.2924 -1.8743 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0248 4.2949 1.8362 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8746 -0.2246 -2.3184 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5997 2.2757 -0.0272 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0491 2.4886 -1.7332 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2684 0.9772 -1.2194 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 17 1 0 0 0 0
2 12 1 0 0 0 0
2 24 1 0 0 0 0
3 18 1 0 0 0 0
3 43 1 0 0 0 0
4 23 1 0 0 0 0
4 44 1 0 0 0 0
5 25 1 0 0 0 0
5 47 1 0 0 0 0
6 26 1 0 0 0 0
6 48 1 0 0 0 0
7 24 2 0 0 0 0
8 27 1 0 0 0 0
8 49 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 31 1 0 0 0 0
10 50 1 0 0 0 0
11 32 1 0 0 0 0
11 51 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 35 1 0 0 0 0
13 16 1 0 0 0 0
13 36 1 0 0 0 0
14 15 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 17 1 0 0 0 0
15 18 2 0 0 0 0
16 20 2 0 0 0 0
16 21 1 0 0 0 0
17 19 2 0 0 0 0
18 22 1 0 0 0 0
19 23 1 0 0 0 0
19 39 1 0 0 0 0
20 26 1 0 0 0 0
20 40 1 0 0 0 0
21 25 2 0 0 0 0
21 41 1 0 0 0 0
22 23 2 0 0 0 0
22 42 1 0 0 0 0
24 28 1 0 0 0 0
25 27 1 0 0 0 0
26 27 2 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
29 32 1 0 0 0 0
29 45 1 0 0 0 0
30 31 2 0 0 0 0
30 46 1 0 0 0 0
31 33 1 0 0 0 0
32 33 2 0 0 0 0
34 52 1 0 0 0 0
34 53 1 0 0 0 0
34 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,5-dihydroxy-4-methoxybenzoate
4.2 InChl
InChI=1S/C23H20O11/c1-32-22-16(28)4-10(5-17(22)29)23(31)34-19-8-12-13(25)6-11(24)7-18(12)33-21(19)9-2-14(26)20(30)15(27)3-9/h2-7,19,21,24-30H,8H2,1H3/t19-,21-/m1/s1
4.3 InChlKey
BMJHAAZDURGGSC-TZIWHRDSSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1O)C(=O)OC2CC3=C(C=C(C=C3OC2C4=CC(=C(C(=C4)O)O)O)O)O)O
4.5 lsomeric SMILES
COC1=C(C=C(C=C1O)C(=O)O[C@@H]2CC3=C(C=C(C=C3O[C@@H]2C4=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
