3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 34 0 1 0 0 0 0 0999 V2000
-1.6532 -0.0929 -0.2440 N 0 0 2 0 0 0 0 0 0 0 0 0
0.3322 1.2578 -0.1487 N 0 0 1 0 0 0 0 0 0 0 0 0
2.3886 0.1034 -0.2927 N 0 0 1 0 0 0 0 0 0 0 0 0
1.8050 -1.1143 -0.1707 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3362 0.0721 0.3962 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5065 1.0618 0.0884 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5339 -1.1449 0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3144 -1.3442 0.1417 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3988 2.4689 0.2271 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8239 2.3707 -0.3250 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0969 -2.5071 0.3048 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4799 -2.5362 -0.3200 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7246 1.2775 0.2789 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8252 0.1275 -0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4335 0.1319 1.4908 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4641 0.9869 -0.4404 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7251 1.0877 1.1642 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2969 -1.4103 -0.3412 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4772 -1.3914 1.2262 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0836 3.3553 -0.2009 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4236 2.5978 1.3167 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7945 2.4330 -1.4210 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4159 3.2230 0.0272 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5361 -3.2861 -0.1329 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1591 -2.6884 1.3839 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3919 -2.5209 -1.4140 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9865 -3.4701 -0.0520 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2054 2.1845 -0.1073 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8116 1.2882 1.3738 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0430 -0.0144 1.0261 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3259 -0.6707 -0.5974 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2719 1.0724 -0.3660 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 6 1 0 0 0 0
1 8 1 0 0 0 0
2 5 1 0 0 0 0
2 9 1 0 0 0 0
2 13 1 0 0 0 0
3 4 1 0 0 0 0
3 13 1 0 0 0 0
3 14 1 0 0 0 0
4 7 2 0 0 0 0
5 7 1 0 0 0 0
5 15 1 0 0 0 0
6 10 1 0 0 0 0
6 16 1 0 0 0 0
6 17 1 0 0 0 0
7 11 1 0 0 0 0
8 12 1 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
9 10 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
10 22 1 0 0 0 0
10 23 1 0 0 0 0
11 12 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(13R)-3-methyl-1,3,4,9-tetrazatricyclo[7.3.1.05,13]tridec-4-ene
4.2 InChl
InChI=1S/C10H18N4/c1-12-8-14-7-3-6-13-5-2-4-9(11-12)10(13)14/h10H,2-8H2,1H3/t10-/m1/s1
4.3 InChlKey
VQYIJHJVYPQOST-SNVBAGLBSA-N
4.4 Canonical SMILES
CN1CN2CCCN3[C@H]2C(=N1)CCC3
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
