3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 36 0 1 0 0 0 0 0999 V2000
-0.4809 -0.6567 -1.1954 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8544 1.0161 -0.1761 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4491 1.4826 0.7187 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6926 -1.1015 1.7199 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2232 2.8746 -0.4991 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1225 -3.2657 -0.6644 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1448 0.9190 0.5615 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2890 -0.5999 0.4479 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5012 1.4932 -0.6990 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9694 -1.2515 0.0124 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2215 0.7431 -1.0719 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1300 -2.7448 -0.2595 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0273 0.3076 -0.5458 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1290 0.6234 0.4558 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4295 -0.0957 0.1085 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5389 0.2562 1.0864 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5714 1.1991 1.4538 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0814 -0.8416 -0.2722 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2206 1.4224 -1.5241 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2106 -1.1361 0.7977 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0915 1.1022 -2.0605 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8463 -2.9300 -1.0669 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4585 -3.2839 0.6337 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7856 1.2094 1.5885 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5957 -0.7851 1.8902 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3378 0.6142 -1.5517 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8496 -0.7730 -0.5477 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5490 2.9433 0.1984 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7969 0.3428 1.4632 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2910 1.7083 0.4848 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7467 0.1761 -0.9050 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2697 -1.1801 0.1187 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4015 -2.7781 -1.4581 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7467 1.3310 1.0743 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2670 -0.0300 2.1075 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4604 -0.2708 0.8199 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 11 1 0 0 0 0
2 11 1 0 0 0 0
2 13 1 0 0 0 0
3 7 1 0 0 0 0
3 24 1 0 0 0 0
4 8 1 0 0 0 0
4 25 1 0 0 0 0
5 9 1 0 0 0 0
5 28 1 0 0 0 0
6 12 1 0 0 0 0
6 33 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 17 1 0 0 0 0
8 10 1 0 0 0 0
8 18 1 0 0 0 0
9 11 1 0 0 0 0
9 19 1 0 0 0 0
10 12 1 0 0 0 0
10 20 1 0 0 0 0
11 21 1 0 0 0 0
12 22 1 0 0 0 0
12 23 1 0 0 0 0
13 14 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
14 15 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
15 16 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R,4S,5S,6R)-2-butoxy-6-(hydroxymethyl)oxane-3,4,5-triol
4.2 InChl
InChI=1S/C10H20O6/c1-2-3-4-15-10-9(14)8(13)7(12)6(5-11)16-10/h6-14H,2-5H2,1H3/t6-,7-,8+,9-,10+/m1/s1
4.3 InChlKey
BZANQLIRVMZFOS-SPFKKGSWSA-N
4.4 Canonical SMILES
CCCCOC1C(C(C(C(O1)CO)O)O)O
4.5 lsomeric SMILES
CCCCO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)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
