3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 47 0 1 0 0 0 0 0999 V2000
-5.7486 -1.6936 -0.7600 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-5.1116 -0.2760 1.6904 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-4.8787 1.0716 -0.8948 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.5449 -0.4292 -0.9272 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5586 -0.3834 2.0009 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8702 1.4257 -1.1346 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5308 2.1086 0.4017 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3899 0.0258 0.4406 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3803 -2.4936 -0.9439 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2335 -2.9060 -0.1970 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8091 -0.1790 1.5210 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1204 0.3548 -2.7554 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7819 3.2761 1.9019 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8236 -1.9880 -0.6497 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2583 0.6497 1.0663 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7543 0.2486 -0.3297 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2504 0.8898 1.0895 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8358 -0.7383 -1.0602 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9941 -0.2640 0.4157 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0837 -2.1679 -0.6761 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8808 -0.6967 2.1270 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3433 1.2306 -2.4002 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0539 3.2301 0.9195 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2419 -0.8878 -0.1140 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0447 -1.7912 3.1375 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7649 2.2628 -3.3200 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3264 4.4258 0.0999 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6887 -0.4685 -0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7557 -3.8369 -0.6233 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8434 1.5157 1.3738 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7536 -0.1802 -0.3161 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6216 0.9842 2.1188 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9898 -0.7297 -2.1432 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8394 -1.1764 1.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4739 -2.6702 2.8274 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7125 -1.4424 4.1183 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1005 -2.0693 3.2028 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0678 3.2609 -2.9938 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6753 2.1766 -3.3336 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1404 2.0972 -4.3337 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1426 5.3192 0.5219 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0275 4.2980 -0.9262 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4110 4.5589 0.1198 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6222 -4.0227 0.4467 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8129 -3.9626 -0.8717 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1684 -4.5451 -1.2153 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6192 -2.5292 -1.0042 H 0 0 0 0 0 0 0 0 0 0 0 0
1 28 1 0 0 0 0
2 28 1 0 0 0 0
3 28 1 0 0 0 0
4 18 1 0 0 0 0
4 19 1 0 0 0 0
5 15 1 0 0 0 0
5 21 1 0 0 0 0
6 16 1 0 0 0 0
6 22 1 0 0 0 0
7 17 1 0 0 0 0
7 23 1 0 0 0 0
8 19 1 0 0 0 0
8 24 1 0 0 0 0
9 20 1 0 0 0 0
9 29 1 0 0 0 0
10 20 2 0 0 0 0
11 21 2 0 0 0 0
12 22 2 0 0 0 0
13 23 2 0 0 0 0
14 24 2 0 0 0 0
14 47 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 30 1 0 0 0 0
16 18 1 0 0 0 0
16 31 1 0 0 0 0
17 19 1 0 0 0 0
17 32 1 0 0 0 0
18 20 1 0 0 0 0
18 33 1 0 0 0 0
19 34 1 0 0 0 0
21 25 1 0 0 0 0
22 26 1 0 0 0 0
23 27 1 0 0 0 0
24 28 1 0 0 0 0
25 35 1 0 0 0 0
25 36 1 0 0 0 0
25 37 1 0 0 0 0
26 38 1 0 0 0 0
26 39 1 0 0 0 0
26 40 1 0 0 0 0
27 41 1 0 0 0 0
27 42 1 0 0 0 0
27 43 1 0 0 0 0
29 44 1 0 0 0 0
29 45 1 0 0 0 0
29 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate
4.2 InChl
InChI=1S/C15H18Cl3NO10/c1-5(20)25-8-9(26-6(2)21)11(27-7(3)22)13(28-10(8)12(23)24-4)29-14(19)15(16,17)18/h8-11,13,19H,1-4H3/t8-,9-,10-,11+,13+/m0/s1
4.3 InChlKey
KWNIVSQDHXVNAL-HKLXJQGRSA-N
4.4 Canonical SMILES
CC(=O)OC1C(C(OC(C1OC(=O)C)OC(=N)C(Cl)(Cl)Cl)C(=O)OC)OC(=O)C
4.5 lsomeric SMILES
CC(=O)O[C@H]1[C@@H]([C@H](O[C@@H]([C@@H]1OC(=O)C)OC(=N)C(Cl)(Cl)Cl)C(=O)OC)OC(=O)C
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
