3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 53 0 0 0 0 0 0 0999 V2000
2.3457 -0.6104 1.1808 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7301 0.3111 -0.2573 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2873 -1.6620 -0.7645 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7685 0.2079 0.1032 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6824 0.4463 -1.1252 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5424 1.6077 0.7594 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9850 1.1826 -0.7953 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8402 2.3311 1.1311 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4187 -0.4491 -0.3296 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7332 2.5082 -0.0896 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0275 -0.2180 -0.6391 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8574 0.9017 -1.2751 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6408 -0.9256 0.5733 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0012 -1.8579 0.8335 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6274 1.7835 -0.2928 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1418 -1.1851 0.4767 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0401 -2.9494 0.3897 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9983 1.2118 0.0656 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9764 -0.0086 0.9794 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3550 -2.6257 -0.9239 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1263 1.0341 -1.8690 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9416 -0.4822 -1.6370 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9141 1.5212 1.6564 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0007 2.2622 0.0630 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5424 1.3653 -1.7215 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6234 0.5512 -0.1666 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3777 1.7785 1.9103 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6009 3.3145 1.5522 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6868 2.9574 0.2094 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2584 3.2070 -0.7895 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9047 -0.9593 -1.4400 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6549 -0.7638 1.9150 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7309 1.2426 0.1418 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5632 0.4633 -1.9929 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1946 1.5427 -1.8723 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4199 -0.3735 1.4967 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1343 -1.8931 0.6909 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7909 -1.7100 0.0899 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5189 -2.2125 1.7331 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7978 2.7527 -0.7791 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0397 1.9892 0.6088 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3739 -2.0454 1.1176 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4325 -1.4693 -0.5409 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6135 -3.8764 0.2657 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2962 -3.1431 1.1727 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5476 0.9682 -0.8524 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5789 1.9970 0.5662 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6287 0.2906 1.9761 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0110 -0.3504 1.1096 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8915 -3.5502 -1.2898 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0602 -2.3359 -1.7065 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 14 1 0 0 0 0
1 32 1 0 0 0 0
2 9 1 0 0 0 0
2 11 1 0 0 0 0
2 33 1 0 0 0 0
3 9 2 0 0 0 0
3 20 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
5 7 1 0 0 0 0
5 21 1 0 0 0 0
5 22 1 0 0 0 0
6 8 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 10 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 10 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 31 1 0 0 0 0
12 15 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 16 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 17 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 18 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 19 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 20 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 19 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-cycloheptyl-7,11-diazaspiro[5.6]dodec-11-en-12-amine
4.2 InChl
InChI=1S/C17H31N3/c1-2-5-10-15(9-4-1)20-16-17(11-6-3-7-12-17)19-14-8-13-18-16/h15,19H,1-14H2,(H,18,20)
4.3 InChlKey
XLWKJDIDELIHOE-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CCCC(CC1)NC2=NCCCNC23CCCCC3
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
