3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 41 0 1 0 0 0 0 0999 V2000
0.7233 -0.3213 -0.4102 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4811 1.3199 0.7297 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2488 0.8800 1.3204 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3010 -0.7854 -1.0417 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9339 2.7012 1.2476 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5532 -2.1447 -2.4602 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4383 -2.5589 2.6640 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3641 -2.3262 0.4069 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2249 0.8835 0.3244 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1345 -0.5239 -0.2657 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8991 1.3038 0.9587 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8951 -0.6622 -1.1531 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7237 1.0385 0.0180 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7195 -2.0904 -1.6593 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6525 1.1335 0.0483 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6027 0.2265 0.5091 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8821 1.8644 -1.1140 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3690 -0.5639 1.7541 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7919 0.0488 -0.1981 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0713 1.6870 -1.8213 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0261 0.7791 -1.3633 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6776 -1.8892 1.5057 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5358 1.6097 -0.4367 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1100 -1.2593 0.5479 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7539 0.7859 1.9143 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9590 0.0013 -2.0263 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7955 1.7030 -0.8529 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5892 -2.7956 -0.8317 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5700 -2.4125 -2.2668 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0731 0.5963 0.8894 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3272 -0.1423 -1.7706 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0638 3.1793 0.4108 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1946 -1.8522 -1.9113 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1609 2.5908 -1.4770 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3275 -0.7717 2.2458 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7673 0.0127 2.4664 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5437 -0.6566 0.1458 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2559 2.2587 -2.7260 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9522 0.6413 -1.9137 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9908 -3.4170 2.5038 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 13 1 0 0 0 0
2 13 1 0 0 0 0
2 15 1 0 0 0 0
3 9 1 0 0 0 0
3 30 1 0 0 0 0
4 10 1 0 0 0 0
4 31 1 0 0 0 0
5 11 1 0 0 0 0
5 32 1 0 0 0 0
6 14 1 0 0 0 0
6 33 1 0 0 0 0
7 22 1 0 0 0 0
7 40 1 0 0 0 0
8 22 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 23 1 0 0 0 0
10 12 1 0 0 0 0
10 24 1 0 0 0 0
11 13 1 0 0 0 0
11 25 1 0 0 0 0
12 14 1 0 0 0 0
12 26 1 0 0 0 0
13 27 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
15 16 1 0 0 0 0
15 17 2 0 0 0 0
16 18 1 0 0 0 0
16 19 2 0 0 0 0
17 20 1 0 0 0 0
17 34 1 0 0 0 0
18 22 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
19 21 1 0 0 0 0
19 37 1 0 0 0 0
20 21 2 0 0 0 0
20 38 1 0 0 0 0
21 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetic acid
4.2 InChl
InChI=1S/C14H18O8/c15-6-9-11(18)12(19)13(20)14(22-9)21-8-4-2-1-3-7(8)5-10(16)17/h1-4,9,11-15,18-20H,5-6H2,(H,16,17)/t9-,11-,12+,13-,14-/m1/s1
4.3 InChlKey
XEYDWXMYBFXGFT-RGCYKPLRSA-N
4.4 Canonical SMILES
C1=CC=C(C(=C1)CC(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)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
