3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 59 0 1 0 0 0 0 0999 V2000
3.3673 -2.3255 2.2528 S 0 0 0 0 0 0 0 0 0 0 0 0
1.3513 1.1405 -0.5501 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1503 0.7508 1.1924 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7280 4.5793 1.2258 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1270 3.4414 2.0090 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1945 4.1183 -1.6055 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9070 1.7386 -3.5492 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3976 -1.4758 -0.6993 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4241 0.2399 -1.9116 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6715 1.8165 1.6858 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2696 1.8185 1.3948 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7520 -3.3168 1.0950 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1020 -1.6232 -1.3150 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4904 -3.5202 -1.5769 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7057 -3.1074 2.7643 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7861 -1.0804 1.6360 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4279 -2.3057 3.3591 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8712 3.8079 0.3826 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1182 2.7778 1.2250 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7376 3.1326 -0.6807 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4177 1.7453 0.3413 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9379 2.0821 -1.4413 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8332 1.2399 -2.2911 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2885 0.2022 0.6421 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2700 -0.8801 -0.1569 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5922 0.8301 0.9659 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7839 0.2018 0.3755 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6232 -0.9239 -0.4291 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0216 -1.5714 -0.5246 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0584 0.7208 0.6163 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7381 -1.5397 -0.9986 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7883 -2.1249 0.4669 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3489 -1.6739 -1.8654 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1721 0.1034 0.0454 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0125 -1.0245 -0.7605 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9687 -2.7810 0.1178 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5293 -2.3300 -2.2147 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3392 -2.8835 -1.2231 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1769 4.5197 -0.0794 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7995 2.2830 1.9274 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6240 2.6896 -0.2087 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3730 2.2424 -0.2413 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1548 2.5211 -2.0723 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3447 3.9711 1.6679 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4933 3.8807 1.4024 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8004 3.6833 -2.2290 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4922 1.1995 -4.1231 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6161 -2.4185 -1.6267 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4882 -2.0649 1.5101 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2690 -1.2443 -2.6502 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1648 0.5063 0.2321 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8071 -2.4003 -3.2630 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4287 2.1650 1.7302 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9003 -1.1368 -1.0464 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5837 -3.4914 -2.5446 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2165 -2.6493 3.4724 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 15 1 0 0 0 0
1 16 2 0 0 0 0
1 17 2 0 0 0 0
2 21 1 0 0 0 0
2 22 1 0 0 0 0
3 21 1 0 0 0 0
3 24 1 0 0 0 0
4 18 1 0 0 0 0
4 44 1 0 0 0 0
5 19 1 0 0 0 0
5 45 1 0 0 0 0
6 20 1 0 0 0 0
6 46 1 0 0 0 0
7 23 1 0 0 0 0
7 47 1 0 0 0 0
8 25 1 0 0 0 0
8 28 1 0 0 0 0
9 23 2 0 0 0 0
10 26 2 0 0 0 0
11 30 1 0 0 0 0
11 53 1 0 0 0 0
12 36 1 0 0 0 0
13 35 1 0 0 0 0
13 54 1 0 0 0 0
14 38 1 0 0 0 0
14 55 1 0 0 0 0
15 56 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
18 39 1 0 0 0 0
19 21 1 0 0 0 0
19 40 1 0 0 0 0
20 22 1 0 0 0 0
20 41 1 0 0 0 0
21 42 1 0 0 0 0
22 23 1 0 0 0 0
22 43 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 29 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
27 30 2 0 0 0 0
28 31 2 0 0 0 0
29 32 2 0 0 0 0
29 33 1 0 0 0 0
30 34 1 0 0 0 0
31 35 1 0 0 0 0
31 48 1 0 0 0 0
32 36 1 0 0 0 0
32 49 1 0 0 0 0
33 37 2 0 0 0 0
33 50 1 0 0 0 0
34 35 2 0 0 0 0
34 51 1 0 0 0 0
36 38 2 0 0 0 0
37 38 1 0 0 0 0
37 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxy-3-sulfooxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
4.2 InChl
InChI=1S/C21H18O16S/c22-7-4-9(24)12-11(5-7)34-17(6-1-2-8(23)10(3-6)37-38(31,32)33)18(13(12)25)35-21-16(28)14(26)15(27)19(36-21)20(29)30/h1-5,14-16,19,21-24,26-28H,(H,29,30)(H,31,32,33)/t14-,15-,16+,19-,21+/m0/s1
4.3 InChlKey
BHFKPZSIVFOJEX-ZUGPOPFOSA-N
4.4 Canonical SMILES
C1=CC(=C(C=C1C2=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)OS(=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
