3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 56 0 1 0 0 0 0 0999 V2000
3.4846 -0.8022 -0.5268 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4203 2.7155 0.5182 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7808 1.6194 1.8830 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0356 -0.4238 0.2844 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5929 0.7615 -0.3361 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4606 -2.9762 -1.8925 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5957 -1.3599 0.8814 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5240 2.5974 -1.7783 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6896 -2.2432 1.7086 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8392 0.3548 -0.0048 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0782 0.5702 -0.5221 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7237 1.3268 0.6490 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2443 1.1467 0.6461 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6296 -0.3248 0.4964 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8951 -0.9611 -0.6851 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5640 0.6012 -0.4511 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1790 -2.4560 -0.7886 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8758 -0.3852 0.2564 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8630 1.6242 -1.0909 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5196 -0.3467 0.3127 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2253 0.6648 -0.3456 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2411 -0.5010 -0.1155 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5306 1.6599 -1.0346 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7571 -1.1461 1.1818 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2657 -1.3457 1.1053 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7376 -0.2723 -0.0864 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5519 -0.8603 -1.0538 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3004 0.5259 0.9090 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9305 -0.6495 -1.0261 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6790 0.7365 0.9367 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4941 0.1490 -0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3925 1.0076 -1.4791 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3141 0.9898 1.6096 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7100 1.7470 -0.1455 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3949 -0.8618 1.4244 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1964 -0.4927 -1.6320 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2428 -2.6570 -0.9441 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8460 -2.9899 0.1077 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7514 3.1662 1.3130 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6123 2.5754 1.9314 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4744 0.0088 1.0367 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9971 -1.1540 -0.9666 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0807 2.4540 -1.5338 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2382 -2.1200 1.3259 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9481 -0.5221 2.0620 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5179 -2.7889 -1.7444 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5170 -1.0890 1.0123 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8760 3.2183 -2.1531 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1277 -1.4848 -1.8354 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6817 1.0021 1.6645 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5603 -1.1098 -1.7825 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1055 1.3627 1.7157 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0552 0.9303 0.7490 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 15 1 0 0 0 0
2 12 1 0 0 0 0
2 39 1 0 0 0 0
3 13 1 0 0 0 0
3 40 1 0 0 0 0
4 14 1 0 0 0 0
4 41 1 0 0 0 0
5 21 1 0 0 0 0
5 22 1 0 0 0 0
6 17 1 0 0 0 0
6 46 1 0 0 0 0
7 18 1 0 0 0 0
7 47 1 0 0 0 0
8 19 1 0 0 0 0
8 48 1 0 0 0 0
9 25 2 0 0 0 0
10 31 1 0 0 0 0
10 53 1 0 0 0 0
11 12 1 0 0 0 0
11 16 1 0 0 0 0
11 32 1 0 0 0 0
12 13 1 0 0 0 0
12 33 1 0 0 0 0
13 14 1 0 0 0 0
13 34 1 0 0 0 0
14 15 1 0 0 0 0
14 35 1 0 0 0 0
15 17 1 0 0 0 0
15 36 1 0 0 0 0
16 18 2 0 0 0 0
16 19 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 20 1 0 0 0 0
19 23 2 0 0 0 0
20 21 2 0 0 0 0
20 25 1 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
22 26 1 0 0 0 0
22 42 1 0 0 0 0
23 43 1 0 0 0 0
24 25 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
27 29 1 0 0 0 0
27 49 1 0 0 0 0
28 30 2 0 0 0 0
28 50 1 0 0 0 0
29 31 2 0 0 0 0
29 51 1 0 0 0 0
30 31 1 0 0 0 0
30 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C21H22O10/c22-7-14-17(26)19(28)20(29)21(31-14)16-11(25)6-13-15(18(16)27)10(24)5-12(30-13)8-1-3-9(23)4-2-8/h1-4,6,12,14,17,19-23,25-29H,5,7H2/t12-,14+,17+,19-,20+,21-/m0/s1
4.3 InChlKey
QKPKGDDHOGIEOO-JVVVWQBKSA-N
4.4 Canonical SMILES
C1C(OC2=C(C1=O)C(=C(C(=C2)O)C3C(C(C(C(O3)CO)O)O)O)O)C4=CC=C(C=C4)O
4.5 lsomeric SMILES
C1[C@H](OC2=C(C1=O)C(=C(C(=C2)O)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)C4=CC=C(C=C4)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
