3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 61 0 1 0 0 0 0 0999 V2000
-0.6514 -1.6224 1.3077 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6106 0.4361 -0.6412 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6584 0.7681 1.4098 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3158 0.5604 -0.4765 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2251 -2.7896 0.5981 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3921 -2.7350 -0.1906 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9213 -0.4124 0.0025 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0757 -0.6875 -1.5068 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0587 0.7482 0.2519 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2748 -0.8278 -2.2149 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2871 -0.0872 0.6187 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1806 0.3627 -1.9217 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4201 -1.6550 0.6977 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6684 1.3457 0.3814 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5400 0.6024 0.1970 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3043 2.3260 1.3042 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3868 1.6963 -0.7617 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8401 -4.0473 1.2277 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9041 0.4647 -0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6585 3.6570 1.0841 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7411 3.0274 -0.9819 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3096 -3.5555 -1.3937 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6022 -3.0025 0.5791 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9418 0.2703 -1.1301 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9838 -0.6713 0.9920 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0894 1.8204 0.6532 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3770 4.0078 -0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4942 0.2298 -1.9458 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7820 -1.4102 -1.8724 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2601 0.8862 1.3203 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2985 1.7022 -0.1458 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1170 -0.9051 -3.2968 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7619 -1.7563 -1.8943 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1222 -0.6369 0.1909 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3017 -0.2851 1.6995 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7561 1.2833 -2.3395 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1524 0.2086 -2.3982 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7547 2.0678 2.2055 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6909 0.9449 -1.4854 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6704 -4.8056 0.4584 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0823 -3.9296 1.8031 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6293 -4.3766 1.9086 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3772 4.4201 1.8040 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3031 3.3000 -1.8704 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0949 -3.2750 -2.1047 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4402 -4.6202 -1.1646 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3444 -3.4649 -1.9051 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7007 -4.0627 0.8397 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4883 -2.7180 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6298 -2.4314 1.5138 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9633 0.2796 -0.7363 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8551 1.0579 -1.8875 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7801 -0.6798 -1.6520 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0267 -0.8584 1.2748 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4552 -0.4820 1.9295 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5777 -1.6004 0.5752 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1496 1.9950 0.8731 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7434 2.6350 0.0064 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5726 1.9257 1.6103 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6538 5.0440 -0.2298 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 15 1 0 0 0 0
2 19 1 0 0 0 0
3 15 2 0 0 0 0
4 9 1 0 0 0 0
4 12 1 0 0 0 0
4 15 1 0 0 0 0
5 6 1 0 0 0 0
5 13 1 0 0 0 0
5 18 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 13 1 0 0 0 0
8 10 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 12 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 14 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
16 20 1 0 0 0 0
16 38 1 0 0 0 0
17 21 2 0 0 0 0
17 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 24 1 0 0 0 0
19 25 1 0 0 0 0
19 26 1 0 0 0 0
20 27 2 0 0 0 0
20 43 1 0 0 0 0
21 27 1 0 0 0 0
21 44 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
25 56 1 0 0 0 0
26 57 1 0 0 0 0
26 58 1 0 0 0 0
26 59 1 0 0 0 0
27 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl (3R)-3-benzyl-3-[dimethylamino(methyl)carbamoyl]piperidine-1-carboxylate
4.2 InChl
InChI=1S/C21H33N3O3/c1-20(2,3)27-19(26)24-14-10-13-21(16-24,18(25)23(6)22(4)5)15-17-11-8-7-9-12-17/h7-9,11-12H,10,13-16H2,1-6H3/t21-/m1/s1
4.3 InChlKey
MICNJOWZWSCGOQ-OAQYLSRUSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N1CCCC(C1)(CC2=CC=CC=C2)C(=O)N(C)N(C)C
4.5 lsomeric SMILES
CC(C)(C)OC(=O)N1CCC[C@](C1)(CC2=CC=CC=C2)C(=O)N(C)N(C)C
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
