3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 51 0 1 0 0 0 0 0999 V2000
1.4641 0.0871 -0.9732 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2349 -1.8835 -0.7502 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7993 -1.6540 0.6735 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6170 1.2259 0.5020 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1358 -2.8315 1.1196 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2297 2.7732 -1.5075 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0279 -3.2640 0.9122 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5657 -0.9343 0.6969 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7347 0.3219 -0.1580 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4466 -1.8248 0.1568 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3861 1.0081 -0.3877 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1779 -1.0179 -0.1189 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5117 2.1977 -1.3342 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0875 -1.6221 -0.5172 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5578 1.1941 -1.0346 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9783 -0.1233 -0.6438 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6300 -0.3898 -0.8818 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4799 2.2734 0.0606 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0399 2.6307 0.4412 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8935 -2.5879 0.0855 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7843 -1.0892 -0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2418 -2.3214 0.3234 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0049 3.7225 1.5111 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5778 4.1091 1.8656 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3855 -0.6716 1.7459 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1964 0.0557 -1.1168 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7745 -2.3457 -0.7506 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9615 1.3717 0.5582 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7574 -0.6509 0.8293 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8688 1.8770 -2.3186 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1875 2.9595 -0.9343 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9787 -1.9171 -0.2453 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2096 1.4796 1.3477 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8378 -2.3894 1.9329 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6099 1.0584 -1.3182 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0625 1.5612 -1.9432 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0197 1.9311 0.9524 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9944 3.1724 -0.3001 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0151 0.3599 -1.3713 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3324 3.5271 -2.1128 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5155 1.7531 0.8335 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4983 2.9686 -0.4502 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4700 -3.5478 0.3703 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8349 -0.8805 0.1463 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5201 3.3755 2.4143 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5381 4.6113 1.1541 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0462 4.4931 0.9890 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5755 4.8891 2.6333 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0230 3.2485 2.2531 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9302 -2.9118 1.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
2 12 1 0 0 0 0
2 14 1 0 0 0 0
3 8 1 0 0 0 0
3 32 1 0 0 0 0
4 9 1 0 0 0 0
4 33 1 0 0 0 0
5 10 1 0 0 0 0
5 34 1 0 0 0 0
6 13 1 0 0 0 0
6 40 1 0 0 0 0
7 22 1 0 0 0 0
7 50 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 25 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 29 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 17 2 0 0 0 0
14 20 1 0 0 0 0
15 16 1 0 0 0 0
15 18 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 17 1 0 0 0 0
16 21 2 0 0 0 0
17 39 1 0 0 0 0
18 19 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
19 23 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
20 22 2 0 0 0 0
20 43 1 0 0 0 0
21 22 1 0 0 0 0
21 44 1 0 0 0 0
23 24 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
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(3-hydroxy-5-pentylphenoxy)oxane-3,4,5-triol
4.2 InChl
InChI=1S/C17H26O7/c1-2-3-4-5-10-6-11(19)8-12(7-10)23-17-16(22)15(21)14(20)13(9-18)24-17/h6-8,13-22H,2-5,9H2,1H3/t13-,14-,15+,16-,17-/m1/s1
4.3 InChlKey
MWVXDTUYXNKDPO-NQNKBUKLSA-N
4.4 Canonical SMILES
CCCCCC1=CC(=CC(=C1)OC2C(C(C(C(O2)CO)O)O)O)O
4.5 lsomeric SMILES
CCCCCC1=CC(=CC(=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)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
