3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 62 0 1 0 0 0 0 0999 V2000
-1.9378 -2.7573 -2.6089 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.4573 -1.1593 -1.1916 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5578 1.4047 -0.2062 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2472 1.0315 -1.5564 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1928 -1.6589 0.7385 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1878 -2.8400 0.3420 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0480 0.3964 0.5533 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9268 -3.2785 0.5220 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7292 3.7443 0.1067 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1028 0.2697 1.0828 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8361 2.9172 -0.3590 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8014 -3.5478 -0.4439 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1874 0.7170 -0.2572 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9475 1.7654 1.0510 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1890 0.8982 -0.0804 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1674 -0.2491 -0.1241 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6183 0.3474 -0.0262 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2535 0.2583 -0.3594 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8425 -0.6778 -1.1356 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7485 -1.7403 -1.1455 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2812 -0.8759 -0.4575 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8749 -2.7089 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7283 -0.4046 -0.5814 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2407 3.1178 1.0435 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7657 1.2325 0.4071 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5584 2.3534 -1.4087 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9144 3.7781 2.3562 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4813 -2.9829 0.5933 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6451 2.4147 0.1331 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5129 3.0367 -2.7419 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4537 -3.7383 1.4239 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3191 0.8954 0.5862 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3491 -3.6717 1.9177 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5105 1.7127 1.8278 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1221 1.5068 -0.9912 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1935 -0.7954 0.8271 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7618 -0.1246 0.9556 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5166 0.8601 0.5197 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8175 -0.1303 -2.0901 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8563 -1.0925 -1.0819 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0511 -1.4783 -1.3462 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6097 1.3423 1.9111 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8600 0.1838 -1.4965 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4090 -1.2634 -0.6069 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6550 3.4845 3.1050 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9336 4.8647 2.2360 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0831 3.4817 2.6934 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8188 2.5056 -0.9420 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6083 2.2737 0.6317 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1788 3.3216 0.5263 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2446 2.5835 -3.4153 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7620 4.0942 -2.6161 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5060 2.9633 -3.1604 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1285 -4.7502 1.1643 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9542 -3.3924 2.3339 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5328 -3.7497 1.5985 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3487 -3.5074 2.3259 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4936 -4.7475 1.7828 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1109 -3.2973 2.6058 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5279 2.1139 1.8451 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8064 2.5486 1.8327 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3685 1.0841 2.7104 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 16 1 0 0 0 0
2 20 1 0 0 0 0
3 17 1 0 0 0 0
3 25 1 0 0 0 0
4 18 1 0 0 0 0
4 26 1 0 0 0 0
5 21 1 0 0 0 0
5 28 1 0 0 0 0
6 22 1 0 0 0 0
6 31 1 0 0 0 0
7 23 1 0 0 0 0
7 32 1 0 0 0 0
8 22 2 0 0 0 0
9 24 2 0 0 0 0
10 25 2 0 0 0 0
11 26 2 0 0 0 0
12 28 2 0 0 0 0
13 32 2 0 0 0 0
14 15 1 0 0 0 0
14 24 1 0 0 0 0
14 42 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 35 1 0 0 0 0
16 18 1 0 0 0 0
16 36 1 0 0 0 0
17 19 1 0 0 0 0
17 37 1 0 0 0 0
18 21 1 0 0 0 0
18 38 1 0 0 0 0
19 20 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
21 41 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
24 27 1 0 0 0 0
25 29 1 0 0 0 0
26 30 1 0 0 0 0
27 45 1 0 0 0 0
27 46 1 0 0 0 0
27 47 1 0 0 0 0
28 33 1 0 0 0 0
29 48 1 0 0 0 0
29 49 1 0 0 0 0
29 50 1 0 0 0 0
30 51 1 0 0 0 0
30 52 1 0 0 0 0
30 53 1 0 0 0 0
31 54 1 0 0 0 0
31 55 1 0 0 0 0
31 56 1 0 0 0 0
32 34 1 0 0 0 0
33 57 1 0 0 0 0
33 58 1 0 0 0 0
33 59 1 0 0 0 0
34 60 1 0 0 0 0
34 61 1 0 0 0 0
34 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (4S,5R,6R)-5-acetamido-4-acetyloxy-2-chloro-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
4.2 InChl
InChI=1S/C20H28ClNO12/c1-9(23)22-16-14(31-11(3)25)7-20(21,19(28)29-6)34-18(16)17(33-13(5)27)15(32-12(4)26)8-30-10(2)24/h14-18H,7-8H2,1-6H3,(H,22,23)/t14-,15+,16+,17+,18+,20?/m0/s1
4.3 InChlKey
QGJGGAMXXWIKJR-VXUROWNDSA-N
4.4 Canonical SMILES
CC(=O)NC1C(CC(OC1C(C(COC(=O)C)OC(=O)C)OC(=O)C)(C(=O)OC)Cl)OC(=O)C
4.5 lsomeric SMILES
CC(=O)N[C@@H]1[C@H](CC(O[C@H]1[C@@H]([C@@H](COC(=O)C)OC(=O)C)OC(=O)C)(C(=O)OC)Cl)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
