3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 42 0 0 0 0 0 0 0999 V2000
1.0102 3.2638 -0.2969 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0256 1.1345 -0.4818 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5944 1.3816 1.1121 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2007 -1.6645 -0.1510 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1873 0.4961 0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2765 0.4377 -1.0876 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9530 -0.9204 0.5586 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5327 -0.3197 -0.6396 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2576 -1.6096 0.9739 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0536 2.7092 0.8326 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1429 2.4443 -0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9691 0.4929 -1.3802 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4149 -2.3841 0.2327 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0499 -0.2345 -0.6340 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6428 -1.3667 -1.1927 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4610 0.2219 0.6183 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6467 -2.0427 -0.4992 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4648 -0.4538 1.3119 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0578 -1.5861 0.7532 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5585 1.4481 -1.4114 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8748 -0.0573 -1.9817 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4730 -1.5468 -0.2045 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2636 -0.9053 1.4125 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0584 0.2579 0.1318 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2078 -0.3955 -1.5009 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0117 -2.6286 1.2975 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7010 -1.0967 1.8370 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1637 1.0489 1.9756 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7751 3.3190 0.2812 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7571 3.2196 1.7525 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4209 -0.1791 -2.0480 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4445 1.2669 -1.9941 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1740 -3.4061 0.5459 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9482 -1.8887 1.0521 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0969 -2.4708 -0.6204 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3315 -1.7312 -2.1680 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0412 1.1015 1.0919 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1085 -2.9241 -0.9343 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7870 -0.0976 2.2861 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8398 -2.1119 1.2930 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 5 1 0 0 0 0
2 11 1 0 0 0 0
2 12 1 0 0 0 0
3 5 1 0 0 0 0
3 10 1 0 0 0 0
3 28 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 13 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
6 8 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 9 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 11 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
12 14 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
13 35 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 17 1 0 0 0 0
15 36 1 0 0 0 0
16 18 2 0 0 0 0
16 37 1 0 0 0 0
17 19 2 0 0 0 0
17 38 1 0 0 0 0
18 19 1 0 0 0 0
18 39 1 0 0 0 0
19 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-benzyl-8-methyl-1,4,8-triazaspiro[4.5]decan-3-one
4.2 InChl
InChI=1S/C15H21N3O/c1-17-9-7-15(8-10-17)16-11-14(19)18(15)12-13-5-3-2-4-6-13/h2-6,16H,7-12H2,1H3
4.3 InChlKey
BSQPTZYKCAULBH-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1CCC2(CC1)NCC(=O)N2CC3=CC=CC=C3
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
