3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 32 0 1 0 0 0 0 0999 V2000
-1.2215 0.5771 -1.1698 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5850 -0.8697 -0.6561 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7167 -1.2739 1.8285 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6359 0.4902 0.5496 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2198 -2.9912 -0.3192 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6560 3.3797 -0.4532 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9971 0.3434 0.1471 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0859 0.3560 0.7477 N 0 3 0 0 0 0 0 0 0 0 0 0
5.0813 0.3736 1.3044 N 0 5 0 0 0 0 0 0 0 0 0 0
-1.9160 -1.1180 1.0721 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2972 0.3651 1.0263 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7006 -1.6533 -0.3479 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3282 1.1639 0.1352 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7456 -0.7720 -1.1568 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7755 2.6095 -0.0545 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5351 -0.4518 -1.6249 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9286 -0.5288 -1.0285 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6909 -1.7144 1.5676 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2708 0.7918 2.0363 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6715 -1.6605 -0.8597 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3281 1.1616 0.5882 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7589 -1.1382 -2.1914 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5464 2.6965 -0.8270 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1482 3.0316 0.8840 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8913 -0.9426 2.7259 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2118 0.0000 1.1608 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8514 -3.5185 0.1990 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3201 0.5781 -1.9337 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4807 -1.1042 -2.5039 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9625 4.2958 -0.5644 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1413 -1.5613 -0.7256 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6707 -0.2233 -1.7748 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 14 1 0 0 0 0
2 14 1 0 0 0 0
2 16 1 0 0 0 0
3 10 1 0 0 0 0
3 25 1 0 0 0 0
4 11 1 0 0 0 0
4 26 1 0 0 0 0
5 12 1 0 0 0 0
5 27 1 0 0 0 0
6 15 1 0 0 0 0
6 30 1 0 0 0 0
7 8 2 0 0 0 0
7 17 1 0 0 0 0
8 9 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 18 1 0 0 0 0
11 13 1 0 0 0 0
11 19 1 0 0 0 0
12 14 1 0 0 0 0
12 20 1 0 0 0 0
13 15 1 0 0 0 0
13 21 1 0 0 0 0
14 22 1 0 0 0 0
15 23 1 0 0 0 0
15 24 1 0 0 0 0
16 17 1 0 0 0 0
16 28 1 0 0 0 0
16 29 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
M CHG 2 8 1 9 -1
4. 国际命名与标识
4.1 IUPAC Name
(2R,3S,4S,5S,6S)-2-(2-azidoethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
4.2 InChl
InChI=1S/C8H15N3O6/c9-11-10-1-2-16-8-7(15)6(14)5(13)4(3-12)17-8/h4-8,12-15H,1-3H2/t4-,5+,6-,7-,8+/m0/s1
4.3 InChlKey
VGCOVRUENPCVTD-GWVFRZDISA-N
4.4 Canonical SMILES
C(COC1C(C(C(C(O1)CO)O)O)O)N=[N+]=[N-]
4.5 lsomeric SMILES
C(CO[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)CO)O)O)O)N=[N+]=[N-]
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
