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
3.3947 0.0377 0.3347 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5352 0.9215 -1.6460 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4741 -1.8040 -1.6647 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0625 -0.9440 -3.1198 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7528 -2.6747 1.0130 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0002 0.1446 -0.4932 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6074 -1.5884 3.2002 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8738 0.5311 2.7937 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0994 4.4250 0.4386 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4104 3.9608 0.9557 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7114 -1.5074 -1.9445 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2178 -3.2754 0.1389 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1608 -1.7072 -1.1115 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4052 -0.5628 -1.7877 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2977 -1.4730 0.3933 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1151 -0.2315 -1.0369 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9565 -1.0855 1.0036 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1273 -0.6000 2.4067 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9597 0.4405 0.5337 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3707 1.3785 -1.1032 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4665 1.8763 0.4125 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9401 1.0140 -0.4996 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0102 2.3183 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2483 0.5505 -1.0656 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2980 2.8212 0.5197 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3043 2.6725 -0.5856 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0985 -0.5516 0.4252 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1128 3.1486 -0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8930 -0.5772 -0.7206 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3522 -1.4383 1.4711 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9425 -1.4907 -0.8203 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4015 -2.3516 1.3714 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1966 -2.3780 0.2256 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6682 -2.6657 -1.3166 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0468 0.3230 -1.8656 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0557 -0.7030 0.5833 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4170 -1.0753 -1.1164 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2325 -1.9097 1.0136 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9298 -2.5313 -1.2073 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4608 0.3053 1.5049 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4914 -1.7296 -3.0715 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0885 -3.3667 0.8532 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1774 2.0988 1.2162 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9473 2.0761 -0.5517 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2853 -0.4533 -1.4804 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1880 3.3053 -0.6213 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7284 -1.2887 4.1264 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6925 0.1034 -1.5442 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7417 -1.4300 2.3700 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5943 -3.0402 2.1894 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9771 4.8257 0.3172 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3905 -0.8252 -2.5591 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6603 -3.1532 -0.7190 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 20 1 0 0 0 0
3 13 1 0 0 0 0
3 39 1 0 0 0 0
4 14 1 0 0 0 0
4 41 1 0 0 0 0
5 15 1 0 0 0 0
5 42 1 0 0 0 0
6 19 1 0 0 0 0
6 22 1 0 0 0 0
7 18 1 0 0 0 0
7 47 1 0 0 0 0
8 18 2 0 0 0 0
9 28 1 0 0 0 0
9 51 1 0 0 0 0
10 25 2 0 0 0 0
11 31 1 0 0 0 0
11 52 1 0 0 0 0
12 33 1 0 0 0 0
12 53 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 34 1 0 0 0 0
14 16 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 37 1 0 0 0 0
17 18 1 0 0 0 0
17 38 1 0 0 0 0
19 21 1 0 0 0 0
19 27 1 0 0 0 0
19 40 1 0 0 0 0
20 24 1 0 0 0 0
20 26 2 0 0 0 0
21 25 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
22 23 1 0 0 0 0
22 24 2 0 0 0 0
23 25 1 0 0 0 0
23 28 2 0 0 0 0
24 45 1 0 0 0 0
26 28 1 0 0 0 0
26 46 1 0 0 0 0
27 29 2 0 0 0 0
27 30 1 0 0 0 0
29 31 1 0 0 0 0
29 48 1 0 0 0 0
30 32 2 0 0 0 0
30 49 1 0 0 0 0
31 33 2 0 0 0 0
32 33 1 0 0 0 0
32 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3S,4S,5R,6S)-6-[[(2S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-2,3-dihydrochromen-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
4.2 InChl
InChI=1S/C21H20O12/c22-9-2-1-7(3-10(9)23)13-6-12(25)15-11(24)4-8(5-14(15)32-13)31-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-5,13,16-19,21-24,26-28H,6H2,(H,29,30)/t13-,16-,17-,18+,19-,21+/m0/s1
4.3 InChlKey
YSORAXGDTRAEMV-CGXGPNJMSA-N
4.4 Canonical SMILES
C1C(OC2=CC(=CC(=C2C1=O)O)OC3C(C(C(C(O3)C(=O)O)O)O)O)C4=CC(=C(C=C4)O)O
4.5 lsomeric SMILES
C1[C@H](OC2=CC(=CC(=C2C1=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)C4=CC(=C(C=C4)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
