3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 50 0 1 0 0 0 0 0999 V2000
-3.8871 -0.0658 -0.7273 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6912 -0.5597 1.1701 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8797 0.8979 -0.4423 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3280 -1.8825 1.8986 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8912 -2.2383 -0.7262 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8217 0.5732 0.4045 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1490 3.0223 0.4708 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6208 1.2246 0.1856 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2318 2.0151 0.0567 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4623 0.2205 -0.2228 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2041 2.6587 -0.1550 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8970 -0.4272 0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5578 4.4424 0.0824 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1025 -1.5846 0.7632 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6875 -0.1743 -1.0953 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8066 0.0343 0.1031 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1033 -2.4501 0.3517 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6622 -1.1028 -1.4235 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9361 -0.9348 -0.2849 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3712 -2.3477 -0.1462 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0393 -0.8985 -1.3402 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4582 -0.4227 1.0567 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7122 0.5682 1.4966 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0454 2.9904 1.5636 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7645 1.1527 1.2717 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1802 2.2686 0.5481 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3813 2.1411 -1.0216 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5499 0.1947 -1.3180 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1587 -0.7909 0.0771 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9747 3.3570 0.1963 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1540 2.7805 -1.2457 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8035 5.1660 0.4088 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5086 4.7149 0.5525 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6752 4.5420 -1.0020 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0800 1.2882 -1.3584 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5722 0.6859 -1.7405 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3125 -3.3700 0.8895 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3008 -0.9564 -2.2884 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5237 -1.3283 2.1533 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5063 -2.7392 2.4069 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7583 -2.6114 -1.0160 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7538 -2.5063 0.7414 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1848 -3.0795 -0.0749 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6546 -1.2190 -2.3152 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4136 0.1227 -1.4756 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8823 -1.5435 -1.0717 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8182 -0.6527 1.9122 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5931 0.6650 1.0364 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4296 -0.8765 1.2867 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 19 1 0 0 0 0
2 16 2 0 0 0 0
3 8 1 0 0 0 0
3 16 1 0 0 0 0
3 35 1 0 0 0 0
4 14 1 0 0 0 0
4 39 1 0 0 0 0
4 40 1 0 0 0 0
5 17 2 0 0 0 0
5 18 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
6 23 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
7 24 1 0 0 0 0
8 10 1 0 0 0 0
8 11 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 28 1 0 0 0 0
10 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 14 2 0 0 0 0
12 15 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 17 1 0 0 0 0
15 18 2 0 0 0 0
15 36 1 0 0 0 0
17 37 1 0 0 0 0
18 38 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
19 22 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl N-[(1R,3S,5R)-3-(3-aminopyridin-4-yl)-5-methylcyclohexyl]carbamate
4.2 InChl
InChI=1S/C17H27N3O2/c1-11-7-12(14-5-6-19-10-15(14)18)9-13(8-11)20-16(21)22-17(2,3)4/h5-6,10-13H,7-9,18H2,1-4H3,(H,20,21)/t11-,12+,13-/m1/s1
4.3 InChlKey
IJNVTEQPYTYYLD-FRRDWIJNSA-N
4.4 Canonical SMILES
CC1CC(CC(C1)NC(=O)OC(C)(C)C)C2=C(C=NC=C2)N
4.5 lsomeric SMILES
C[C@@H]1C[C@@H](C[C@@H](C1)NC(=O)OC(C)(C)C)C2=C(C=NC=C2)N
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
