3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 40 0 1 0 0 0 0 0999 V2000
-1.8261 -1.0727 0.4619 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1156 0.2427 0.5576 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1436 2.2074 -0.5412 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1331 -0.4643 -1.0180 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1845 1.5892 1.3451 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2981 1.0780 -0.7405 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9978 -0.1745 -0.2065 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9584 1.2946 -0.0370 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0411 -1.3747 -0.2316 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1164 0.0220 -0.1225 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6595 -2.5982 0.4372 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1085 -0.6856 0.1465 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3708 -0.4010 0.8941 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5337 -0.0985 0.2981 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7506 0.1705 1.0299 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9135 0.4730 0.4337 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0848 0.5666 -1.0542 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4811 -0.7744 -1.6525 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1433 0.9817 -1.8223 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3686 0.0102 0.8085 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4273 2.1565 -0.4537 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7989 -1.6505 -1.2666 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9157 -0.2000 -1.1799 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5749 -2.9171 -0.0698 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9507 -3.4336 0.4308 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8922 -2.3933 1.4880 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6720 2.9884 -0.8777 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8207 -0.6340 -1.9231 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4775 0.7752 1.7880 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2657 -0.6071 -0.9358 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7815 -1.7057 0.3783 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3142 -0.4507 1.9793 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5493 -0.0709 -0.7860 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7156 0.1182 2.1147 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7907 0.6466 1.0514 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8845 1.2913 -1.2529 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2044 0.9723 -1.5620 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6949 -1.5239 -1.5145 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4006 -1.1567 -1.1960 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6590 -0.6686 -2.7276 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 10 1 0 0 0 0
2 10 1 0 0 0 0
2 12 1 0 0 0 0
3 6 1 0 0 0 0
3 27 1 0 0 0 0
4 7 1 0 0 0 0
4 28 1 0 0 0 0
5 8 1 0 0 0 0
5 29 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 19 1 0 0 0 0
7 9 1 0 0 0 0
7 20 1 0 0 0 0
8 10 1 0 0 0 0
8 21 1 0 0 0 0
9 11 1 0 0 0 0
9 22 1 0 0 0 0
10 23 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
12 13 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 14 2 0 0 0 0
13 32 1 0 0 0 0
14 15 1 0 0 0 0
14 33 1 0 0 0 0
15 16 2 0 0 0 0
15 34 1 0 0 0 0
16 17 1 0 0 0 0
16 35 1 0 0 0 0
17 18 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R,4R,5R,6S)-2-[(2E,4Z)-hepta-2,4-dienoxy]-6-methyloxane-3,4,5-triol
4.2 InChl
InChI=1S/C13H22O5/c1-3-4-5-6-7-8-17-13-12(16)11(15)10(14)9(2)18-13/h4-7,9-16H,3,8H2,1-2H3/b5-4-,7-6+/t9-,10-,11+,12+,13-/m0/s1
4.3 InChlKey
QTTXYRXOYFRRNY-RLGUVCPSSA-N
4.4 Canonical SMILES
CC/C=C\C=C\CO[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)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
