3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 51 0 1 0 0 0 0 0999 V2000
1.8099 0.0506 0.2907 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9566 2.0608 0.5875 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8859 -3.2884 -0.7612 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3130 -2.0926 0.2561 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3391 0.8044 -0.2801 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6686 -1.0006 -0.3387 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3971 -0.9511 1.4517 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1748 -2.5296 0.5097 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2977 1.5654 -1.5417 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2279 -0.5726 -0.7878 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9353 -2.0740 -0.0170 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2433 -1.3452 -0.3250 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7299 -1.2057 -0.3850 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2379 0.0698 0.2539 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9496 0.8114 -0.1025 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4149 -1.8635 0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2535 3.0558 -0.1399 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7578 0.1126 0.7428 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9595 -0.4506 -0.4473 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9143 -1.4635 -0.0332 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6176 4.0340 0.8360 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2130 3.7504 -1.0943 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8324 1.1214 0.2801 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8349 0.8169 1.7477 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8347 0.5837 -0.7235 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9039 -2.3408 1.0465 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4354 -1.3262 -1.4042 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6935 -1.0182 -1.4668 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3751 0.0403 1.3414 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9182 0.9762 -1.1884 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3893 -2.0120 1.1076 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2917 -2.8281 -0.4840 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8991 -3.0619 -1.7069 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1799 -2.1126 1.2191 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2340 0.8462 -1.2460 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4342 2.6038 -0.7153 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6099 -0.9752 -1.1568 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4813 0.3653 -1.0033 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3785 4.5099 1.4643 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0570 4.8140 0.3120 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9357 3.5075 1.5126 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0565 4.1869 -0.5478 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7095 4.5469 -1.6509 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6397 3.0469 -1.8161 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4201 1.4697 1.1384 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3358 1.9904 -0.1698 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2752 1.6326 1.2781 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4125 1.2296 2.5832 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1206 0.1158 2.1934 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9442 -1.4473 0.8196 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9610 1.2262 -2.1799 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 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 33 1 0 0 0 0
4 12 1 0 0 0 0
4 34 1 0 0 0 0
5 14 1 0 0 0 0
5 35 1 0 0 0 0
6 16 1 0 0 0 0
6 20 1 0 0 0 0
7 18 1 0 0 0 0
7 50 1 0 0 0 0
8 20 2 0 0 0 0
9 25 1 0 0 0 0
9 51 1 0 0 0 0
10 25 2 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 26 1 0 0 0 0
12 14 1 0 0 0 0
12 27 1 0 0 0 0
13 16 1 0 0 0 0
13 28 1 0 0 0 0
14 15 1 0 0 0 0
14 29 1 0 0 0 0
15 30 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
17 21 1 0 0 0 0
17 22 1 0 0 0 0
17 36 1 0 0 0 0
18 19 1 0 0 0 0
18 23 1 0 0 0 0
18 24 1 0 0 0 0
19 20 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
23 25 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-hydroxy-3-methyl-5-oxo-5-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-propan-2-yloxyoxan-2-yl]methoxy]pentanoic acid
4.2 InChl
InChI=1S/C15H26O10/c1-7(2)24-14-13(21)12(20)11(19)8(25-14)6-23-10(18)5-15(3,22)4-9(16)17/h7-8,11-14,19-22H,4-6H2,1-3H3,(H,16,17)/t8-,11-,12+,13-,14-,15?/m1/s1
4.3 InChlKey
WAZVVEWWTPKVME-HOVKHMQVSA-N
4.4 Canonical SMILES
CC(C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)CC(C)(CC(=O)O)O)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
