3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 44 0 0 0 0 0 0 0999 V2000
2.5884 0.7221 0.0322 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0055 -2.3564 -0.0884 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7369 2.1991 -0.0699 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9996 -0.8208 0.3392 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3374 -1.6268 0.2013 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6194 2.9921 -0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3756 -2.4872 -0.6107 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1372 1.5890 -0.1690 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1648 -0.3992 -0.7075 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2071 1.8182 -0.8533 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0463 -2.0783 0.8976 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3669 2.6691 0.7684 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3316 -2.2604 0.4877 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9691 2.0586 0.7101 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8055 -2.1909 -0.1408 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9803 0.1720 -0.7367 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0893 -1.4071 0.9698 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7379 -2.4533 -0.3995 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3878 3.3881 0.6166 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3845 3.8015 -0.7635 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1387 -1.8772 -1.4908 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3274 -3.5321 -0.9436 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2635 2.2892 -1.0049 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0634 1.6456 0.4176 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1452 -0.1138 -1.1060 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5306 -0.6676 -1.5610 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4855 1.4765 -1.6043 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0913 2.1789 -1.3925 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2476 -2.9866 1.4784 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7315 -1.3184 1.6218 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5981 1.9336 1.5472 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0687 3.5924 1.2808 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4625 -1.2638 0.9235 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4638 -3.0010 1.2851 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2406 3.0311 1.1381 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8198 1.3620 1.5432 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5176 -2.4190 -0.9429 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0422 -2.8721 0.6854 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8155 -0.0199 -1.4212 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0612 0.1122 -1.3258 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7562 0.4108 0.5277 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1540 -3.2735 -0.5072 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4854 1.3013 -0.4803 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8943 -0.7623 0.8257 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 10 1 0 0 0 0
1 41 1 0 0 0 0
2 11 1 0 0 0 0
2 13 1 0 0 0 0
2 42 1 0 0 0 0
3 12 1 0 0 0 0
3 14 1 0 0 0 0
3 43 1 0 0 0 0
4 15 1 0 0 0 0
4 16 1 0 0 0 0
4 44 1 0 0 0 0
5 9 1 0 0 0 0
5 11 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 13 1 0 0 0 0
7 15 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 14 1 0 0 0 0
8 16 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1,5,9,13-tetrazacyclohexadecane
4.2 InChl
InChI=1S/C12H28N4/c1-5-13-7-2-9-15-11-4-12-16-10-3-8-14-6-1/h13-16H,1-12H2
4.3 InChlKey
YXPRJLINFVQPDT-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CNCCCNCCCNCCCNC1
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
