3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 60 0 1 0 0 0 0 0999 V2000
-3.3115 -0.4001 -0.4358 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4971 0.5434 1.5362 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1717 -2.5283 1.6039 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8200 -1.4637 3.0212 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4273 -3.3099 -1.0944 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4259 -2.1088 -3.2932 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8835 0.0663 -2.8803 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0825 0.1499 0.3536 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5752 3.1151 0.5166 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3445 4.2319 -0.5900 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1748 3.9166 -1.1962 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6483 -2.8114 -0.0633 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8835 -2.3085 1.0271 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2217 -1.1053 1.6993 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0707 -2.0765 -0.4725 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9819 -0.6528 0.9276 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7824 -1.5645 -1.1044 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0241 -1.0862 -2.4993 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3784 1.1030 0.9815 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4148 2.3995 0.4665 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1960 0.3638 0.9347 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9505 0.9245 0.3711 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9122 2.2196 -0.1426 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2696 2.9629 -0.0975 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1357 2.7865 -0.7300 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2354 0.6779 -0.2075 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3261 1.9122 -0.7275 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3943 -0.2366 -0.1694 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7914 3.9147 1.6768 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0171 -0.6230 -1.3563 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8653 -0.7151 1.0532 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1107 -1.4880 -1.3205 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9590 -1.5802 1.0890 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5816 -1.9666 -0.0978 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0775 -3.2625 1.2205 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3077 -3.2231 1.2117 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9355 -0.2789 1.7980 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8973 -1.3764 -0.6453 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2101 -1.4314 0.9860 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9871 -2.3196 -1.1356 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7017 -1.7232 1.4754 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1827 -2.1953 2.9551 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6990 -3.9392 -0.9559 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1495 -0.6394 1.3499 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5915 -1.8145 -4.2142 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2428 2.3079 -1.1504 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5097 4.5109 -0.9529 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7511 4.4268 1.5656 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0035 4.6675 1.7797 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8315 3.2888 2.5739 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6615 -0.2649 -2.3195 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3918 -0.4214 1.9870 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5910 -1.7866 -2.2483 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2730 -1.9137 2.0722 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9347 -3.9247 1.0604 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3033 -3.8566 1.7179 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4273 -2.4317 1.8428 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 17 1 0 0 0 0
2 16 1 0 0 0 0
2 19 1 0 0 0 0
3 13 1 0 0 0 0
3 41 1 0 0 0 0
4 14 1 0 0 0 0
4 42 1 0 0 0 0
5 15 1 0 0 0 0
5 43 1 0 0 0 0
6 18 1 0 0 0 0
6 45 1 0 0 0 0
7 18 2 0 0 0 0
8 22 1 0 0 0 0
8 26 1 0 0 0 0
9 20 1 0 0 0 0
9 29 1 0 0 0 0
10 24 1 0 0 0 0
10 47 1 0 0 0 0
11 25 2 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 36 1 0 0 0 0
14 16 1 0 0 0 0
14 37 1 0 0 0 0
15 17 1 0 0 0 0
15 38 1 0 0 0 0
16 39 1 0 0 0 0
17 18 1 0 0 0 0
17 40 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 24 1 0 0 0 0
21 22 2 0 0 0 0
21 44 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
25 27 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
27 46 1 0 0 0 0
28 30 2 0 0 0 0
28 31 1 0 0 0 0
29 48 1 0 0 0 0
29 49 1 0 0 0 0
29 50 1 0 0 0 0
30 32 1 0 0 0 0
30 51 1 0 0 0 0
31 33 2 0 0 0 0
31 52 1 0 0 0 0
32 34 2 0 0 0 0
32 53 1 0 0 0 0
33 34 1 0 0 0 0
33 54 1 0 0 0 0
35 55 1 0 0 0 0
35 56 1 0 0 0 0
35 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid
4.2 InChl
InChI=1S/C23H22O12/c1-31-10-5-3-9(4-6-10)12-7-11(24)15-13(33-12)8-14(20(32-2)16(15)25)34-23-19(28)17(26)18(27)21(35-23)22(29)30/h3-8,17-19,21,23,25-28H,1-2H3,(H,29,30)/t17-,18-,19+,21-,23+/m0/s1
4.3 InChlKey
ZEKXCIHGJAZTEW-VLXBDIDVSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC4C(C(C(C(O4)C(=O)O)O)O)O)OC)O
4.5 lsomeric SMILES
COC1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)OC)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
