3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 58 0 1 0 0 0 0 0999 V2000
1.8149 0.8066 0.0536 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0007 1.1695 1.4940 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6793 4.2356 -1.0374 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2119 2.6630 2.2090 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1232 3.1003 -1.6451 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9115 0.1556 -2.5829 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1152 -1.4896 0.0634 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9954 -0.5913 -0.4310 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4129 2.4640 1.0034 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8829 2.4877 0.1474 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4443 -3.6620 -1.1657 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5811 -1.6128 -1.5404 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5066 -4.0048 1.3802 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4327 3.6295 0.0122 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4770 3.0098 1.0342 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3891 2.5668 -0.5485 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8204 1.7394 0.4778 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6324 1.3183 -0.9972 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5765 0.1921 -1.2700 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0835 0.5048 0.9603 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0559 -0.7997 0.6316 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3277 1.2758 0.7233 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4524 0.5349 0.1321 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2859 -0.8150 -0.1684 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1395 -1.6397 0.8246 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6691 1.1707 -0.1274 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3372 -1.5395 -0.7312 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7374 -2.2632 -0.2705 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6728 -1.8116 2.1020 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7191 0.4441 -0.6902 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5537 -0.9083 -0.9915 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8689 -3.0585 -0.0884 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8041 -2.6071 2.2841 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4022 -3.2305 1.1889 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8372 -3.4350 -2.4363 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0301 4.4266 0.4706 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6959 3.7184 1.3332 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1093 2.2934 0.2336 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2090 2.0188 -0.3933 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0137 1.4925 -1.8861 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1066 4.9105 -0.6348 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6012 3.4811 2.5621 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5848 3.8956 -1.3290 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5302 -0.5790 -2.7826 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2104 -2.5931 -0.9670 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2847 -2.0906 -1.2418 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2176 -1.3402 2.9696 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6668 0.9376 -0.8925 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2084 -2.7335 3.2848 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0898 2.8877 0.5353 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3450 -1.0213 -1.6523 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7317 -4.0073 2.3265 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4234 -3.9894 -3.1765 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8830 -2.3787 -2.7229 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8182 -3.8349 -2.4746 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 18 1 0 0 0 0
2 17 1 0 0 0 0
2 20 1 0 0 0 0
3 14 1 0 0 0 0
3 41 1 0 0 0 0
4 15 1 0 0 0 0
4 42 1 0 0 0 0
5 16 1 0 0 0 0
5 43 1 0 0 0 0
6 19 1 0 0 0 0
6 44 1 0 0 0 0
7 21 1 0 0 0 0
7 24 1 0 0 0 0
8 19 2 0 0 0 0
9 22 2 0 0 0 0
10 26 1 0 0 0 0
10 50 1 0 0 0 0
11 32 1 0 0 0 0
11 35 1 0 0 0 0
12 31 1 0 0 0 0
12 51 1 0 0 0 0
13 34 1 0 0 0 0
13 52 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 36 1 0 0 0 0
15 17 1 0 0 0 0
15 37 1 0 0 0 0
16 18 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
18 19 1 0 0 0 0
18 40 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 25 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
23 26 2 0 0 0 0
24 27 2 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
27 31 1 0 0 0 0
27 45 1 0 0 0 0
28 32 1 0 0 0 0
28 46 1 0 0 0 0
29 33 2 0 0 0 0
29 47 1 0 0 0 0
30 31 2 0 0 0 0
30 48 1 0 0 0 0
32 34 2 0 0 0 0
33 34 1 0 0 0 0
33 49 1 0 0 0 0
35 53 1 0 0 0 0
35 54 1 0 0 0 0
35 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3S,4R,5S,6S)-6-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
4.2 InChl
InChI=1S/C22H20O13/c1-32-11-4-7(2-3-9(11)24)18-19(14(26)13-10(25)5-8(23)6-12(13)33-18)34-22-17(29)15(27)16(28)20(35-22)21(30)31/h2-6,15-17,20,22-25,27-29H,1H3,(H,30,31)/t15-,16+,17+,20+,22-/m1/s1
4.3 InChlKey
VVZWHOMBDMMRSC-ITIJKJFXSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@H]([C@@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O
4.5 lsomeric SMILES
-
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
