3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 46 0 1 0 0 0 0 0999 V2000
2.4359 0.4601 1.1055 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7458 0.0721 -2.4806 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5290 -2.6573 -1.4782 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1083 -2.0871 1.1970 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4793 -0.7441 1.0274 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3665 2.0242 0.0993 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6283 -0.6052 0.8653 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0377 4.2495 -0.3235 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8103 0.7209 -1.0010 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0344 1.5637 1.0184 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6592 -0.2637 -1.0983 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3025 -1.6314 -0.8619 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3883 0.8097 -0.2803 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4121 -1.9285 0.6346 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0988 -0.7805 1.3729 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6900 2.1627 -0.3841 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4087 3.1515 0.0784 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1206 -1.7202 0.1134 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8037 2.9192 0.6094 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1701 -1.9763 -1.0553 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1582 -2.9260 1.0497 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5244 -1.3862 -0.3893 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5191 0.5728 0.1815 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5961 -0.3135 -0.8415 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2950 -1.6571 -1.3285 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4136 0.9417 -0.6499 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9504 -2.8723 0.7799 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0273 -0.9470 2.4537 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6768 2.5150 -1.4217 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2176 2.8951 0.2388 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6866 0.1070 -2.7242 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9743 -3.5045 -1.3063 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2189 -2.3241 2.1336 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9512 -0.3396 1.7749 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5196 3.1848 -0.1742 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9519 3.5547 1.4870 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3716 -2.9577 -1.5013 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1300 -1.9743 -0.7149 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2433 -1.2599 -1.8766 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5255 -3.8245 0.5433 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1600 -3.1374 1.4502 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8026 -2.7269 1.9137 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0362 -2.2954 -0.7269 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5512 -0.7004 -1.2398 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1293 -0.9367 0.4068 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8153 1.3081 1.9765 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 15 1 0 0 0 0
2 11 1 0 0 0 0
2 31 1 0 0 0 0
3 12 1 0 0 0 0
3 32 1 0 0 0 0
4 14 1 0 0 0 0
4 33 1 0 0 0 0
5 15 1 0 0 0 0
5 34 1 0 0 0 0
6 16 1 0 0 0 0
6 17 1 0 0 0 0
7 18 1 0 0 0 0
7 23 1 0 0 0 0
8 17 2 0 0 0 0
9 23 2 0 0 0 0
10 19 1 0 0 0 0
10 23 1 0 0 0 0
10 46 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 24 1 0 0 0 0
12 14 1 0 0 0 0
12 25 1 0 0 0 0
13 16 1 0 0 0 0
13 26 1 0 0 0 0
14 15 1 0 0 0 0
14 27 1 0 0 0 0
15 28 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
17 19 1 0 0 0 0
18 20 1 0 0 0 0
18 21 1 0 0 0 0
18 22 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3S,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
4.2 InChl
InChI=1S/C13H23NO9/c1-13(2,3)23-12(20)14-4-7(15)21-5-6-8(16)9(17)10(18)11(19)22-6/h6,8-11,16-19H,4-5H2,1-3H3,(H,14,20)/t6-,8-,9+,10+,11+/m1/s1
4.3 InChlKey
JCDVXIPESUHXEV-OLSRCRKSSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)NCC(=O)OC[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)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
