3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 44 0 1 0 0 0 0 0999 V2000
-2.4128 -0.6888 1.1922 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4011 -0.5447 -0.0583 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0086 2.7730 -1.0130 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2042 2.1516 1.5777 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5330 0.4342 -1.6065 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6691 -1.6042 1.6078 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8891 -1.1101 -1.2323 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6029 1.6857 0.9755 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8981 1.7145 -0.5508 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2308 -2.6307 -1.5856 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5596 1.4530 -0.7149 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5936 1.4868 0.4706 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7682 0.5667 -0.4109 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2312 0.0723 0.9196 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3017 -0.8119 0.0774 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4964 -1.4773 0.5344 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7838 -0.7269 0.9011 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4697 -1.6825 0.5324 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5843 -0.1070 -0.2575 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9093 0.5613 0.1382 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7052 -2.6062 -0.4540 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7148 1.0914 -1.0431 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0400 1.0844 -1.6081 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6997 2.0597 0.2007 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4062 1.0576 0.3341 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7036 0.1567 1.8778 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7893 -1.3479 -0.7321 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0552 -1.9526 1.4209 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5373 0.0803 1.5999 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1601 -1.8995 -0.2874 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1011 -2.6343 0.9310 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0255 -1.1979 1.3426 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9430 0.6308 -0.7549 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5401 -0.1171 0.7229 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6348 2.7071 -1.7541 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9073 1.5798 1.9291 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3767 0.0117 -1.3739 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3167 -3.4493 -0.0891 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1544 1.8519 -1.5960 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0074 0.2966 -1.7355 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9282 -2.3251 1.0107 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5399 -1.7190 -0.8442 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0476 2.2981 0.4631 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4149 1.0346 -0.0859 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 15 1 0 0 0 0
2 14 1 0 0 0 0
2 16 1 0 0 0 0
3 11 1 0 0 0 0
3 35 1 0 0 0 0
4 12 1 0 0 0 0
4 36 1 0 0 0 0
5 13 1 0 0 0 0
5 37 1 0 0 0 0
6 17 1 0 0 0 0
6 41 1 0 0 0 0
7 19 1 0 0 0 0
7 42 1 0 0 0 0
8 20 1 0 0 0 0
8 43 1 0 0 0 0
9 22 1 0 0 0 0
9 44 1 0 0 0 0
10 21 2 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 23 1 0 0 0 0
12 14 1 0 0 0 0
12 24 1 0 0 0 0
13 15 1 0 0 0 0
13 25 1 0 0 0 0
14 26 1 0 0 0 0
15 18 1 0 0 0 0
15 27 1 0 0 0 0
16 17 1 0 0 0 0
16 21 1 0 0 0 0
16 28 1 0 0 0 0
17 19 1 0 0 0 0
17 29 1 0 0 0 0
18 30 1 0 0 0 0
18 31 1 0 0 0 0
18 32 1 0 0 0 0
19 20 1 0 0 0 0
19 33 1 0 0 0 0
20 22 1 0 0 0 0
20 34 1 0 0 0 0
21 38 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexanal
4.2 InChl
InChI=1S/C12H22O10/c1-4-7(16)10(19)11(20)12(21-4)22-6(3-14)9(18)8(17)5(15)2-13/h3-13,15-20H,2H2,1H3/t4-,5+,6-,7-,8+,9+,10+,11+,12-/m0/s1
4.3 InChlKey
BQEBASLZIGFWEU-YMKBBEOCSA-N
4.4 Canonical SMILES
CC1C(C(C(C(O1)OC(C=O)C(C(C(CO)O)O)O)O)O)O
4.5 lsomeric SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H](C=O)[C@H]([C@@H]([C@@H](CO)O)O)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
