3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
24 23 0 0 0 0 0 0 0999 V2000
-2.0644 -2.8000 0.2523 Br 0 0 0 0 0 0 0 0 0 0 0 0
0.2790 1.3820 0.2365 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2612 0.3084 -0.2365 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4271 -0.3554 -0.3458 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2941 -1.2046 -0.0742 N 0 3 0 0 0 0 0 0 0 0 0 0
4.0846 -1.9895 0.1703 N 0 5 0 0 0 0 0 0 0 0 0 0
-0.8077 2.2089 -0.1569 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1018 1.5971 0.3441 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5205 1.8970 -0.2266 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4618 -0.3140 0.1993 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6436 0.9790 0.2198 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5521 -1.7088 -0.3823 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8292 2.2721 -1.2512 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6825 3.2131 0.2626 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9480 2.2364 0.0699 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0626 1.4931 1.4347 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5030 1.9621 -1.3211 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6804 2.8999 0.1855 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3193 0.2777 -0.1408 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4803 -0.3573 1.2950 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6498 0.9102 1.3144 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6071 1.3830 -0.1110 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4712 -2.2181 -0.0831 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4640 -1.7003 -1.4721 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
2 7 1 0 0 0 0
2 9 1 0 0 0 0
3 8 1 0 0 0 0
3 10 1 0 0 0 0
4 5 2 0 0 0 0
4 11 1 0 0 0 0
5 6 2 0 0 0 0
7 8 1 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
8 15 1 0 0 0 0
8 16 1 0 0 0 0
9 11 1 0 0 0 0
9 17 1 0 0 0 0
9 18 1 0 0 0 0
10 12 1 0 0 0 0
10 19 1 0 0 0 0
10 20 1 0 0 0 0
11 21 1 0 0 0 0
11 22 1 0 0 0 0
12 23 1 0 0 0 0
12 24 1 0 0 0 0
M CHG 2 5 1 6 -1
4. 国际命名与标识
4.1 IUPAC Name
1-azido-2-[2-(2-bromoethoxy)ethoxy]ethane
4.2 InChl
InChI=1S/C6H12BrN3O2/c7-1-3-11-5-6-12-4-2-9-10-8/h1-6H2
4.3 InChlKey
QZCKRLVDTQCBFT-UHFFFAOYSA-N
4.4 Canonical SMILES
C(COCCOCCBr)N=[N+]=[N-]
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