3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 62 0 0 0 0 0 0 0999 V2000
-3.9902 1.4106 0.0235 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3034 -0.6646 -0.3111 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9906 -0.9595 -1.2251 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8695 -0.8143 1.2392 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0923 -0.8525 0.1114 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5669 1.1790 -0.0835 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4031 -1.4050 -1.1548 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2795 -1.2569 1.3599 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9547 0.5181 -1.3328 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8317 0.6655 1.1689 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0094 0.6739 0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2787 -1.4200 0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5350 -1.3388 0.2107 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5033 2.7009 -0.1763 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2053 -1.2187 -0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2024 -0.7898 1.4703 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3254 -0.9370 -1.0331 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2250 3.1939 -1.4289 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1016 3.3416 1.0746 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8278 -1.1972 -1.3211 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9453 -1.0565 1.0880 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2080 -1.0108 -1.3991 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3255 -0.8701 1.0098 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9569 -0.8473 -0.2338 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9130 0.1147 0.7170 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1414 0.7591 0.1657 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3326 2.0819 0.1149 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4373 -2.5021 -1.1664 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8957 -1.0734 -2.0758 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6816 -0.8170 2.2795 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3060 -2.3449 1.5032 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5010 0.7832 -2.2456 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0691 0.8757 -1.4908 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2006 1.0332 1.1830 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2877 1.0388 2.0933 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3958 -2.5119 0.0765 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5495 -2.4350 0.2759 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4554 3.0216 -0.2468 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1964 0.2955 1.5736 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2574 -1.0912 1.4839 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7679 -1.2195 2.3781 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3348 0.1287 -1.2630 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3752 -1.2311 -0.9081 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9796 -1.4728 -1.9224 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2665 2.8869 -1.5259 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2289 4.2912 -1.4383 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6981 2.8993 -2.3416 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1270 3.0546 1.3084 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1103 4.4325 0.9558 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4863 3.1526 1.9595 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2832 -1.3458 -2.2487 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4940 -1.0996 2.0748 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6954 -0.9989 -2.3702 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8757 -0.7796 1.9417 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2342 0.8914 1.0929 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1978 -0.5445 1.5450 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9233 0.1047 -0.2108 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2500 2.4883 -0.2967 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5858 2.7792 0.4782 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 24 1 0 0 0 0
2 25 1 0 0 0 0
3 7 1 0 0 0 0
3 9 1 0 0 0 0
3 12 1 0 0 0 0
4 8 1 0 0 0 0
4 10 1 0 0 0 0
4 12 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 13 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 14 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
12 15 1 0 0 0 0
12 36 1 0 0 0 0
13 16 1 0 0 0 0
13 17 1 0 0 0 0
13 37 1 0 0 0 0
14 18 1 0 0 0 0
14 19 1 0 0 0 0
14 38 1 0 0 0 0
15 20 2 0 0 0 0
15 21 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 45 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
19 50 1 0 0 0 0
20 22 1 0 0 0 0
20 51 1 0 0 0 0
21 23 2 0 0 0 0
21 52 1 0 0 0 0
22 24 2 0 0 0 0
22 53 1 0 0 0 0
23 24 1 0 0 0 0
23 54 1 0 0 0 0
25 26 1 0 0 0 0
25 55 1 0 0 0 0
25 56 1 0 0 0 0
26 27 2 0 0 0 0
26 57 1 0 0 0 0
27 58 1 0 0 0 0
27 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,7-di(propan-2-yl)-2-(4-prop-2-enoxyphenyl)-1,3-diazatricyclo[3.3.1.13,7]decan-6-one
4.2 InChl
InChI=1S/C23H32N2O2/c1-6-11-27-19-9-7-18(8-10-19)20-24-12-22(16(2)3)13-25(20)15-23(14-24,17(4)5)21(22)26/h6-10,16-17,20H,1,11-15H2,2-5H3
4.3 InChlKey
HTCSOHBABRIFJL-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)C12CN3CC(C1=O)(CN(C2)C3C4=CC=C(C=C4)OCC=C)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
