3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 50 0 1 0 0 0 0 0999 V2000
-2.6108 0.0698 0.1080 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4840 0.5656 -0.7170 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6708 -3.2632 0.8092 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3006 -1.8822 -1.2990 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0126 -2.2087 -1.0804 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6028 0.9851 1.7651 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8689 4.8838 -0.7799 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0921 3.1507 0.0334 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2361 -2.7415 -0.3949 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6119 -2.1491 -0.0794 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3000 -1.6686 -0.9590 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4761 -0.8665 0.7603 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2828 -0.4239 -0.0693 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1464 1.4181 0.2262 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8160 -0.1732 0.9785 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4965 0.8106 0.6346 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2736 2.8312 -0.3477 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4993 0.6891 -0.5231 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7934 0.0159 -0.1415 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0196 3.6121 -0.3351 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8627 0.7772 0.3302 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9214 -1.3679 -0.2603 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0601 0.1548 0.6834 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1186 -1.9904 0.0929 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1880 -1.2291 0.5646 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3097 -3.5712 -1.1074 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2144 -2.8710 0.4851 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6323 -1.3841 -1.9654 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0374 -1.0945 1.7406 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8533 -0.6836 0.9074 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4677 1.4906 1.1355 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5205 -0.8310 1.4967 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2544 0.1535 0.0299 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9391 1.4195 1.4334 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3379 -0.1877 1.0605 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6098 2.7873 -1.3899 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9949 3.4059 0.2449 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2681 -3.9577 1.1355 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3840 -2.7239 -1.7788 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0433 -2.9888 -1.6580 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0459 0.1340 -1.3544 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7286 1.6829 -0.9275 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4688 1.4084 1.8934 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7744 1.8559 0.4292 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0948 -1.9721 -0.6247 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8925 0.7475 1.0513 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2182 -3.0681 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7157 5.3789 -0.7679 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1201 -1.7139 0.8397 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 14 1 0 0 0 0
3 9 1 0 0 0 0
3 38 1 0 0 0 0
4 10 1 0 0 0 0
4 39 1 0 0 0 0
5 11 1 0 0 0 0
5 40 1 0 0 0 0
6 15 1 0 0 0 0
6 43 1 0 0 0 0
7 20 1 0 0 0 0
7 48 1 0 0 0 0
8 20 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 26 1 0 0 0 0
10 12 1 0 0 0 0
10 27 1 0 0 0 0
11 13 1 0 0 0 0
11 28 1 0 0 0 0
12 15 1 0 0 0 0
12 29 1 0 0 0 0
13 30 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
14 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 18 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 20 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
18 19 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 21 2 0 0 0 0
19 22 1 0 0 0 0
21 23 1 0 0 0 0
21 44 1 0 0 0 0
22 24 2 0 0 0 0
22 45 1 0 0 0 0
23 25 2 0 0 0 0
23 46 1 0 0 0 0
24 25 1 0 0 0 0
24 47 1 0 0 0 0
25 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S)-5-phenyl-3-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoic acid
4.2 InChl
InChI=1S/C17H24O8/c18-9-12-14(21)15(22)16(23)17(25-12)24-11(8-13(19)20)7-6-10-4-2-1-3-5-10/h1-5,11-12,14-18,21-23H,6-9H2,(H,19,20)/t11-,12-,14+,15-,16-,17-/m0/s1
4.3 InChlKey
HRYIDVZLDQBLFF-DQEXQMHNSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)CC[C@@H](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
