3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 30 0 0 0 0 0 0 0999 V2000
-0.5800 -2.9388 0.4663 Br 0 0 0 0 0 0 0 0 0 0 0 0
-1.4225 1.7719 0.1819 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3345 1.7899 -0.1813 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6693 -0.6931 -0.2629 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6308 -0.6632 0.3110 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0722 -1.7730 -0.0350 N 0 3 0 0 0 0 0 0 0 0 0 0
3.4706 -2.7952 -0.3475 N 0 5 0 0 0 0 0 0 0 0 0 0
-0.7616 2.9388 -0.2925 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7581 1.6990 -0.2971 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6543 2.9606 0.2502 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4008 0.4268 0.2209 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6786 1.7673 0.2815 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2289 -1.9168 0.1929 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3568 0.5001 -0.2061 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3768 -3.0743 -0.2822 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7355 2.9100 -1.3880 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3014 3.8343 0.0344 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3254 2.5707 0.0470 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7434 1.6846 -1.3932 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6293 2.9709 1.3461 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1775 3.8536 -0.1090 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4403 0.3679 -0.1197 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3760 0.4209 1.3168 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2162 2.6420 -0.1017 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6868 1.7982 1.3775 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2426 -2.0225 -0.2100 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2874 -1.9125 1.2881 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3989 0.4814 0.1326 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3446 0.4760 -1.3026 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7822 -4.0380 0.0349 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2427 -3.0607 -1.3673 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
2 8 1 0 0 0 0
2 9 1 0 0 0 0
3 10 1 0 0 0 0
3 12 1 0 0 0 0
4 11 1 0 0 0 0
4 13 1 0 0 0 0
5 6 2 0 0 0 0
5 14 1 0 0 0 0
6 7 2 0 0 0 0
8 10 1 0 0 0 0
8 16 1 0 0 0 0
8 17 1 0 0 0 0
9 11 1 0 0 0 0
9 18 1 0 0 0 0
9 19 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 14 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 26 1 0 0 0 0
13 27 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
M CHG 2 6 1 7 -1
4. 国际命名与标识
4.1 IUPAC Name
1-azido-2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethane
4.2 InChl
InChI=1S/C8H16BrN3O3/c9-1-3-13-5-7-15-8-6-14-4-2-11-12-10/h1-8H2
4.3 InChlKey
XSJKYJPWZDLXTI-UHFFFAOYSA-N
4.4 Canonical SMILES
C(COCCOCCOCCBr)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
