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
-3.9819 0.1582 -0.6025 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7355 0.4303 1.3072 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9517 -0.7941 -0.5010 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0173 0.0235 2.0558 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7261 2.5102 -0.5710 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7671 -0.5117 0.2756 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1294 -2.9612 0.0480 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6697 -1.1728 0.0432 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1860 -1.8909 -0.2644 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3851 -0.1054 -0.2639 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2467 -2.5447 -0.4881 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8175 0.5472 -0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5458 -4.3132 -0.5289 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8729 0.7673 0.8710 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7153 1.3075 -1.1669 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8747 -0.0255 0.1768 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7922 1.7517 0.5462 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6864 2.2677 -1.4006 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0301 0.9432 -0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5132 0.2468 1.2486 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1585 1.0328 -1.0479 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4789 2.3329 0.2929 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6323 -0.5903 1.3621 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0583 -3.0691 1.1386 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7818 -1.2419 1.1333 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3455 -1.8320 -1.3497 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1471 -2.1894 0.1730 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0774 0.8587 0.1623 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3953 0.0202 -1.3530 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2275 -2.5274 -1.5864 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9970 -3.2947 -0.2062 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5123 -4.6280 -0.1216 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8099 -5.0849 -0.2795 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6356 -4.2706 -1.6197 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1743 -1.0681 -1.4535 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9431 1.1785 -1.9131 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6381 1.9711 1.1909 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6567 2.8826 -2.2941 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4282 -0.7705 2.2597 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8042 0.2113 2.6638 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6499 -0.8276 1.0787 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8463 0.3536 2.1077 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4766 0.6611 1.5689 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5226 0.0336 -1.3129 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8022 1.4892 -1.9786 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0030 1.6214 -0.6749 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8567 2.3829 1.1900 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8775 2.7155 -0.5399 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2999 3.0392 0.4656 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-[(1S,3R,5S)-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-/m0/s1
4.3 InChlKey
IJNVTEQPYTYYLD-XQQFMLRXSA-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
