3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 52 0 1 0 0 0 0 0999 V2000
-0.1480 -0.4346 1.9400 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8911 0.6578 -1.2848 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1929 1.2196 0.5707 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0006 2.2721 0.7097 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0382 -0.5153 1.0259 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7425 -2.0188 -0.0305 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1868 1.6959 -3.0447 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0481 1.8999 -1.4647 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8913 4.2921 0.8722 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3485 -3.0830 1.2443 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9117 -3.0039 0.0364 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6085 -3.7204 -0.7035 N 0 3 0 0 0 0 0 0 0 0 0 0
4.2402 -4.3800 -1.3868 N 0 5 0 0 0 0 0 0 0 0 0 0
0.0310 1.3178 -0.3578 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1996 0.4433 -0.0968 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7863 1.5728 0.9515 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8352 -0.8004 0.7347 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0726 0.2763 1.7130 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0654 -1.6043 1.1422 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6473 -1.4588 1.8946 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6684 0.9411 -2.6018 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0549 1.8996 -0.2411 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9096 3.6368 0.6966 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6293 -2.3065 1.1070 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6395 0.1812 -3.4537 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0362 2.6662 0.5929 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8797 -2.7581 0.1618 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2577 4.2356 0.4319 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4857 -3.1241 -1.1591 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2633 2.2978 -0.7547 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5940 0.0740 -1.0529 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1293 2.1649 1.6050 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1809 -1.4499 0.1383 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4809 0.5550 2.6930 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7297 -1.0096 1.7813 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7521 -2.4816 1.7221 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1819 -0.9351 2.6953 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8787 -2.1004 2.3417 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1171 -3.0275 1.7729 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3988 -1.6613 0.6657 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6610 0.4844 -3.2107 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4501 0.4044 -4.5075 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5088 -0.8924 -3.2960 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6140 1.9758 1.2126 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7252 3.2065 -0.0625 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5059 3.3914 1.2151 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9537 3.9452 1.2228 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1750 5.3263 0.4230 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6236 3.9059 -0.5437 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7491 -2.2170 -1.7089 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3958 -3.7072 -0.9921 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7820 -3.7319 -1.7332 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 18 1 0 0 0 0
2 14 1 0 0 0 0
2 21 1 0 0 0 0
3 15 1 0 0 0 0
3 22 1 0 0 0 0
4 16 1 0 0 0 0
4 23 1 0 0 0 0
5 18 1 0 0 0 0
5 20 1 0 0 0 0
6 19 1 0 0 0 0
6 27 1 0 0 0 0
7 21 2 0 0 0 0
8 22 2 0 0 0 0
9 23 2 0 0 0 0
10 27 2 0 0 0 0
11 12 2 0 0 0 0
11 24 1 0 0 0 0
12 13 2 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 30 1 0 0 0 0
15 17 1 0 0 0 0
15 31 1 0 0 0 0
16 18 1 0 0 0 0
16 32 1 0 0 0 0
17 19 1 0 0 0 0
17 33 1 0 0 0 0
18 34 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
20 24 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
21 25 1 0 0 0 0
22 26 1 0 0 0 0
23 28 1 0 0 0 0
24 39 1 0 0 0 0
24 40 1 0 0 0 0
25 41 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
27 29 1 0 0 0 0
28 47 1 0 0 0 0
28 48 1 0 0 0 0
28 49 1 0 0 0 0
29 50 1 0 0 0 0
29 51 1 0 0 0 0
29 52 1 0 0 0 0
M CHG 2 12 1 13 -1
4. 国际命名与标识
4.1 IUPAC Name
[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(2-azidoethoxy)oxan-2-yl]methyl acetate
4.2 InChl
InChI=1S/C16H23N3O10/c1-8(20)25-7-12-13(26-9(2)21)14(27-10(3)22)15(28-11(4)23)16(29-12)24-6-5-18-19-17/h12-16H,5-7H2,1-4H3/t12-,13+,14-,15-,16+/m0/s1
4.3 InChlKey
DPAXDKFCBLGMIZ-XFIYOXNOSA-N
4.4 Canonical SMILES
CC(=O)OC[C@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)OCCN=[N+]=[N-])OC(=O)C)OC(=O)C)OC(=O)C
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
