3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 44 0 1 0 0 0 0 0999 V2000
-2.4984 0.6671 0.2915 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6627 -1.4699 0.7203 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2102 -0.8940 -0.6640 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2394 1.1839 0.9072 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8660 -2.5882 -0.6809 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7679 3.2816 -0.1211 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5630 -0.6730 -1.3738 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5813 -0.2935 -2.3761 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2874 1.0980 -1.0263 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5188 0.3544 1.1240 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8856 -0.4126 -0.8738 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7820 1.0500 -0.4401 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9036 -1.2872 -0.0947 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3231 1.5124 -0.5203 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4942 -0.6928 -0.1410 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1393 2.9413 -0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3526 -1.0883 0.8138 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4443 -1.0729 -0.3246 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1724 -0.7178 2.0499 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7759 -0.6801 -0.2056 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3228 -0.3056 1.0174 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5103 -0.3260 2.1536 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7205 0.0939 1.0705 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4635 0.0986 -0.0425 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9029 -0.2957 -1.3544 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8620 0.5165 0.1135 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6835 -0.4927 -1.9492 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4330 1.6753 -1.0601 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2434 -1.4179 0.9398 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9549 1.4489 -1.5528 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1101 -0.7542 -1.1677 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4271 3.0505 1.0278 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7193 3.6484 -0.6228 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2269 -1.8283 -0.9338 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5899 0.7611 1.4938 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2160 -3.1128 -0.1828 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2662 2.6377 0.4077 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0553 -1.3753 -1.2920 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4535 -0.7301 2.9381 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9040 -0.0396 3.1257 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1193 0.3864 2.0371 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2209 1.3930 -0.9640 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 15 1 0 0 0 0
2 15 1 0 0 0 0
2 17 1 0 0 0 0
3 11 1 0 0 0 0
3 34 1 0 0 0 0
4 12 1 0 0 0 0
4 35 1 0 0 0 0
5 13 1 0 0 0 0
5 36 1 0 0 0 0
6 16 1 0 0 0 0
6 37 1 0 0 0 0
7 20 1 0 0 0 0
7 25 1 0 0 0 0
8 25 2 0 0 0 0
9 26 1 0 0 0 0
9 42 1 0 0 0 0
10 26 2 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 27 1 0 0 0 0
12 14 1 0 0 0 0
12 28 1 0 0 0 0
13 15 1 0 0 0 0
13 29 1 0 0 0 0
14 16 1 0 0 0 0
14 30 1 0 0 0 0
15 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 20 1 0 0 0 0
18 38 1 0 0 0 0
19 22 2 0 0 0 0
19 39 1 0 0 0 0
20 21 2 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
22 40 1 0 0 0 0
23 24 2 0 0 0 0
23 41 1 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromene-3-carboxylic acid
4.2 InChl
InChI=1S/C16H16O10/c17-5-10-11(18)12(19)13(20)16(26-10)24-7-2-1-6-3-8(14(21)22)15(23)25-9(6)4-7/h1-4,10-13,16-20H,5H2,(H,21,22)/t10-,11+,12+,13-,16-/m1/s1
4.3 InChlKey
HGMXXIAQZWTZLR-WUGLTUCPSA-N
4.4 Canonical SMILES
C1=CC2=C(C=C1OC3C(C(C(C(O3)CO)O)O)O)OC(=O)C(=C2)C(=O)O
4.5 lsomeric SMILES
C1=CC2=C(C=C1O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)OC(=O)C(=C2)C(=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
