3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 35 0 1 0 0 0 0 0999 V2000
1.8588 -2.6150 -0.1333 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1360 -0.1205 0.6823 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5128 0.1182 -1.5153 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0377 -0.2931 0.1605 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1826 1.4609 0.7652 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4146 2.4768 0.0872 N 0 3 0 0 0 0 0 0 0 0 0 0
2.6243 3.4145 -0.5276 N 0 5 0 0 0 0 0 0 0 0 0 0
1.2309 -0.3126 -0.6606 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4628 0.1800 0.1087 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9071 -0.8401 1.1546 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4807 -1.7270 -1.1887 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0651 -2.2135 0.5148 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5034 0.0865 0.3105 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2285 -0.0795 -0.3385 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3447 -0.0052 1.5817 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9077 -1.0030 -0.6817 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6317 1.4724 -0.3200 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0479 0.3515 -1.5145 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2922 0.2990 -0.6045 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1660 -0.8970 1.9614 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8513 -0.5280 1.6156 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5774 -2.1360 -1.6541 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2696 -1.7262 -1.9506 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8878 -2.2234 -0.2098 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2945 -2.9578 1.2839 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1237 -0.4872 1.1533 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0237 0.7439 2.3147 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4100 0.1443 1.3779 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2174 -0.9823 2.0618 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9997 -1.0540 -0.7687 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5517 -1.9860 -0.3522 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5401 -0.8510 -1.6996 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6848 1.7742 -0.3689 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2571 1.5432 -1.3442 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0949 2.2230 0.2718 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
2 13 1 0 0 0 0
2 14 1 0 0 0 0
3 14 2 0 0 0 0
4 8 1 0 0 0 0
4 14 1 0 0 0 0
4 26 1 0 0 0 0
5 6 2 0 0 0 0
5 9 1 0 0 0 0
6 7 2 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 18 1 0 0 0 0
9 10 1 0 0 0 0
9 19 1 0 0 0 0
10 12 1 0 0 0 0
10 20 1 0 0 0 0
10 21 1 0 0 0 0
11 22 1 0 0 0 0
11 23 1 0 0 0 0
12 24 1 0 0 0 0
12 25 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
13 17 1 0 0 0 0
15 27 1 0 0 0 0
15 28 1 0 0 0 0
15 29 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
M CHG 2 6 1 7 -1
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl N-[(3S,4S)-4-azidooxan-3-yl]carbamate
4.2 InChl
InChI=1S/C10H18N4O3/c1-10(2,3)17-9(15)12-8-6-16-5-4-7(8)13-14-11/h7-8H,4-6H2,1-3H3,(H,12,15)/t7-,8+/m0/s1
4.3 InChlKey
ONIFJYIOJUHWRX-JGVFFNPUSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)NC1COCCC1N=[N+]=[N-]
4.5 lsomeric SMILES
CC(C)(C)OC(=O)N[C@@H]1COCC[C@@H]1N=[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
