3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
72 75 0 1 0 0 0 0 0999 V2000
2.2942 -3.0909 0.2244 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3699 -4.0387 -0.0294 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0582 0.8161 -1.7055 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0905 -2.1264 0.7826 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3953 3.8649 1.2371 N 0 0 2 0 0 0 0 0 0 0 0 0
3.6513 1.2152 -0.0511 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7219 -1.7826 0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5971 -1.9049 -1.0169 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1656 -1.2847 1.3615 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5908 -2.7061 -0.4711 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0442 -2.1109 1.8136 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8879 -0.9971 -0.4632 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9407 3.9431 0.6497 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9542 4.9818 -0.4773 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3650 2.5633 0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3162 5.0368 -1.1672 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7267 2.6215 -0.5552 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7481 3.6626 -1.6708 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9989 -1.7285 -0.5400 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2621 -2.8642 1.2552 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6196 -3.0799 -0.0978 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2909 3.1016 0.3764 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8107 0.4165 -0.8121 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7629 3.4086 0.6663 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7516 2.6477 -0.2150 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3287 3.2668 2.5718 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3859 -1.4074 -0.9529 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5149 -2.4525 0.5286 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2968 -1.4085 1.0230 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8935 -3.1147 -0.6393 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4572 -1.0268 0.3499 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0540 -2.7329 -1.3125 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8358 -1.6889 -0.8179 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2354 -0.9126 -1.3133 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9632 -2.4042 -1.9231 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8660 -0.2323 1.2818 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9347 -1.3457 2.1420 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2992 -3.7556 -0.3335 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3561 -2.6808 -1.2517 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4326 -1.6546 2.7326 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2714 -3.1315 2.0668 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6636 4.2850 1.4033 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7187 5.9740 -0.0719 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2009 4.7753 -1.2450 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6842 2.1493 -0.6170 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4293 1.8331 0.9495 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2774 5.7417 -2.0054 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0660 5.4195 -0.4638 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5000 2.8628 0.1846 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9765 1.6361 -0.9653 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7558 3.7258 -2.0966 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0787 3.3439 -2.4795 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4333 -2.6661 2.3228 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1180 -3.9517 1.1916 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1277 2.0271 0.5073 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1524 3.3307 -0.6853 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9403 4.4836 0.5356 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9985 3.1752 1.7113 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7767 2.9306 0.0459 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5892 2.8985 -1.2690 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3768 3.8157 3.2068 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0321 2.2125 2.5667 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2949 3.3386 3.0814 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2185 0.7908 0.6774 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7318 -2.1168 -1.7118 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4686 -0.4057 -1.3844 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0623 -1.4652 -0.0944 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0115 -0.8817 1.9298 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3063 -3.9418 -1.0289 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0653 -0.2131 0.7342 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3512 -3.2509 -2.2196 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7397 -1.3920 -1.3418 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 21 1 0 0 0 0
2 21 2 0 0 0 0
3 23 2 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
4 20 1 0 0 0 0
5 13 1 0 0 0 0
5 22 1 0 0 0 0
5 26 1 0 0 0 0
6 23 1 0 0 0 0
6 25 1 0 0 0 0
6 64 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
8 10 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
9 11 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
12 19 2 0 0 0 0
12 23 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 42 1 0 0 0 0
14 16 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 17 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 18 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 18 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
19 21 1 0 0 0 0
19 27 1 0 0 0 0
20 28 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
22 24 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
24 25 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
25 59 1 0 0 0 0
25 60 1 0 0 0 0
26 61 1 0 0 0 0
26 62 1 0 0 0 0
26 63 1 0 0 0 0
27 65 1 0 0 0 0
27 66 1 0 0 0 0
27 67 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
29 31 1 0 0 0 0
29 68 1 0 0 0 0
30 32 2 0 0 0 0
30 69 1 0 0 0 0
31 33 2 0 0 0 0
31 70 1 0 0 0 0
32 33 1 0 0 0 0
32 71 1 0 0 0 0
33 72 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
8-benzyl-N-[3-[cyclohexyl(methyl)amino]propyl]-3-methyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide
4.2 InChl
InChI=1S/C27H39N3O3/c1-21-24(25(31)28-16-9-17-29(2)23-12-7-4-8-13-23)27(33-26(21)32)14-18-30(19-15-27)20-22-10-5-3-6-11-22/h3,5-6,10-11,23H,4,7-9,12-20H2,1-2H3,(H,28,31)
4.3 InChlKey
BEPJUKQFJURSKR-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C2(CCN(CC2)CC3=CC=CC=C3)OC1=O)C(=O)NCCCN(C)C4CCCCC4
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
