3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 36 0 0 0 0 0 0 0999 V2000
0.9609 -2.9048 1.1544 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9620 2.9026 1.1554 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5884 -1.4347 0.2500 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5878 1.4363 0.2509 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3672 -1.5689 -0.7067 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3691 1.5690 -0.7071 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5982 0.0011 0.2114 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9333 -1.2894 -0.2959 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9324 1.2912 -0.2961 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9577 -0.0007 0.3837 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7623 -1.2819 -0.4302 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7639 1.2810 -0.4297 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8386 -2.5065 -0.3827 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8367 2.5064 -0.3834 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5853 -2.3701 0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5868 2.3694 0.1131 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6414 0.0015 -0.1286 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6310 0.0016 1.3087 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5458 -2.1500 -0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9049 -1.2595 -1.3919 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9080 1.2660 -1.3924 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5428 2.1498 0.0056 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2997 -0.0005 1.2609 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9905 -0.0014 0.7537 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2830 -1.2201 -1.3914 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1838 -2.1279 0.1243 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1854 2.1264 0.1253 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2851 1.2193 -1.3906 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6371 -1.5814 1.2578 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0834 0.5601 0.1180 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8563 -2.4279 -1.4756 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2245 -3.4919 -0.1016 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2200 3.4903 -0.0942 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8558 2.4330 -1.4767 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9557 -1.1511 -1.5359 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9581 1.1528 -1.5373 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 16 2 0 0 0 0
3 8 1 0 0 0 0
3 13 1 0 0 0 0
3 29 1 0 0 0 0
4 9 1 0 0 0 0
4 14 1 0 0 0 0
4 30 1 0 0 0 0
5 11 1 0 0 0 0
5 15 1 0 0 0 0
5 35 1 0 0 0 0
6 12 1 0 0 0 0
6 16 1 0 0 0 0
6 36 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 17 1 0 0 0 0
7 18 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
13 15 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 16 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1,4,8,11-tetrazacyclotetradecane-2,10-dione
4.2 InChl
InChI=1S/C10H20N4O2/c15-9-7-11-3-1-4-12-8-10(16)14-6-2-5-13-9/h11-12H,1-8H2,(H,13,15)(H,14,16)
4.3 InChlKey
DLVUYESUZNSZGG-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CNCC(=O)NCCCNC(=O)CNC1
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
