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
2.6858 -0.6805 -1.3288 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5933 0.0010 -0.4408 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8045 2.2781 1.3539 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4249 -0.4511 1.9134 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3992 2.1029 -1.3938 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7585 -1.8543 1.1089 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6413 0.0754 -1.3266 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0999 -1.9385 0.1482 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1034 1.4074 1.6078 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0061 1.9888 -0.8273 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0602 1.1843 0.8224 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9925 -0.0120 0.6280 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4088 1.5915 -0.5003 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2534 -1.1438 -0.0994 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7485 0.3909 -1.1755 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2564 -1.5077 -0.1917 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1832 -2.3033 -0.4467 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0514 -1.1190 -1.0415 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2881 -0.3835 -0.0175 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5568 -0.7649 0.7652 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6480 0.3073 0.8870 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1444 0.8309 -0.4451 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2913 0.9325 1.5635 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8806 0.3058 0.0676 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6790 2.3904 -0.3259 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4580 -1.5448 0.5416 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4388 0.6814 -2.1870 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7163 -2.3997 -0.6302 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6410 -3.0670 -1.0153 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0081 -1.9652 -1.0834 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5996 -2.7743 0.4481 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6367 -1.9709 -1.0755 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3556 -0.8721 -2.0646 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8230 0.4646 0.4991 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2522 -1.0559 1.7779 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1896 3.0232 1.4651 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1381 -1.0978 1.7815 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8405 2.8435 -0.9440 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5127 -0.0866 1.4321 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3054 -1.0733 1.4706 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9671 -0.6863 -1.8352 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3684 -1.7129 -0.7575 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6745 0.0965 -1.0753 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8331 2.0215 1.7985 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 15 1 0 0 0 0
2 18 1 0 0 0 0
3 11 1 0 0 0 0
3 36 1 0 0 0 0
4 12 1 0 0 0 0
4 37 1 0 0 0 0
5 13 1 0 0 0 0
5 38 1 0 0 0 0
6 16 1 0 0 0 0
6 40 1 0 0 0 0
7 19 1 0 0 0 0
7 41 1 0 0 0 0
8 20 1 0 0 0 0
8 42 1 0 0 0 0
9 21 1 0 0 0 0
9 44 1 0 0 0 0
10 22 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 17 1 0 0 0 0
14 26 1 0 0 0 0
15 27 1 0 0 0 0
16 18 1 0 0 0 0
16 19 1 0 0 0 0
16 28 1 0 0 0 0
17 29 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
18 32 1 0 0 0 0
18 33 1 0 0 0 0
19 20 1 0 0 0 0
19 34 1 0 0 0 0
20 21 1 0 0 0 0
20 35 1 0 0 0 0
21 22 1 0 0 0 0
21 39 1 0 0 0 0
22 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-[(2R,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(22-4)21-3-6(15)9(18)8(17)5(14)2-13/h2,4-12,14-20H,3H2,1H3/t4-,5-,6+,7-,8+,9+,10+,11+,12+/m0/s1
4.3 InChlKey
CPYCUQCIDSHOHI-IFLAJBTPSA-N
4.4 Canonical SMILES
CC1C(C(C(C(O1)OCC(C(C(C(C=O)O)O)O)O)O)O)O
4.5 lsomeric SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@H]([C@H]([C@@H]([C@H](C=O)O)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
