3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 57 0 0 0 0 0 0 0999 V2000
-2.9719 -0.0002 0.2659 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6546 0.0000 -1.4977 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9997 0.0003 0.9481 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6761 0.0000 -0.3932 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9142 1.2724 -0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9141 -1.2724 -0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2216 1.1978 -1.4062 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1345 1.1988 1.1018 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2216 -1.1977 -1.4061 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1344 -1.1984 1.1020 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7581 0.0000 0.0919 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6326 -1.2367 -0.5506 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6328 1.2366 -0.5508 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7683 2.5313 0.0922 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7679 -2.5314 0.0923 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7772 -1.2572 0.4666 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7773 1.2573 0.4666 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6289 0.0001 0.3775 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8044 2.5879 -1.0286 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4513 2.5891 1.4572 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4510 -2.5891 1.4571 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8039 -2.5882 -1.0286 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9488 1.1273 -2.2244 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3479 2.1097 -1.6146 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7408 2.1100 1.1401 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3359 1.1307 2.0902 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3479 -2.1097 -1.6146 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9490 -1.1272 -2.2242 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3360 -1.1302 2.0905 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7409 -2.1096 1.1406 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0652 -1.2281 -1.5615 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1088 -2.1936 -0.4703 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1091 2.1936 -0.4707 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0655 1.2277 -1.5616 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1282 3.4189 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1277 -3.4188 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4086 -2.1349 0.2855 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3765 -1.3633 1.4816 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3765 1.3634 1.4815 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4086 2.1350 0.2855 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3790 0.0001 1.1762 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1771 0.0000 -0.5728 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3350 2.7366 -2.0060 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4512 3.4621 -0.8821 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4703 1.7277 -1.1008 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0710 1.7293 1.7130 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1132 3.4635 1.4958 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7283 2.7387 2.2650 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0709 -1.7296 1.7128 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1128 -3.4637 1.4957 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7281 -2.7386 2.2650 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3344 -2.7373 -2.0058 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4508 -3.4624 -0.8820 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4698 -1.7280 -1.1012 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 4 1 0 0 0 0
2 7 1 0 0 0 0
2 9 1 0 0 0 0
3 4 1 0 0 0 0
3 8 1 0 0 0 0
3 10 1 0 0 0 0
4 12 1 0 0 0 0
4 13 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 11 1 0 0 0 0
5 14 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 15 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
12 16 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 17 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 19 1 0 0 0 0
14 20 1 0 0 0 0
14 35 1 0 0 0 0
15 21 1 0 0 0 0
15 22 1 0 0 0 0
15 36 1 0 0 0 0
16 18 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 18 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,7-di(propan-2-yl)spiro[1,3-diazatricyclo[3.3.1.13,7]decane-2,1'-cyclohexane]-6-one
4.2 InChl
InChI=1S/C19H32N2O/c1-14(2)17-10-20-12-18(15(3)4,16(17)22)13-21(11-17)19(20)8-6-5-7-9-19/h14-15H,5-13H2,1-4H3
4.3 InChlKey
JACKOKCYNNWQNU-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)C12CN3CC(C1=O)(CN(C2)C34CCCCC4)C(C)C
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
