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
3.9647 -0.2813 -0.6164 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7043 -0.2030 1.3019 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9484 0.7009 -0.6967 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0632 0.3919 1.8878 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7673 -2.4943 -0.2938 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7818 0.5982 0.0780 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1188 2.9789 -0.6164 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6683 1.1851 -0.2356 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1775 1.8673 -0.6996 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3974 0.0920 -0.3616 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2673 2.4460 -1.0076 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8422 -0.4836 -0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1014 3.6482 0.7606 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9121 -0.5421 0.8475 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7338 -1.4293 -1.0524 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8561 0.0489 0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8392 -1.5579 0.6786 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7136 -2.4053 -1.1362 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9984 -0.9682 0.0982 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1308 -1.2484 -0.8873 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4256 -2.2750 0.6449 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4846 -0.0691 1.2340 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6644 0.8501 1.1385 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3945 3.7564 -1.3410 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7808 1.4374 0.8259 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3279 1.6095 -1.7571 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1424 2.2489 -0.3427 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1064 -0.7850 0.2317 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3958 -0.2245 -1.4111 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2631 2.2235 -2.0838 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0246 3.2277 -0.8664 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3817 4.4737 0.7767 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0868 4.0635 0.9977 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8308 2.9548 1.5616 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1802 0.8031 -1.6803 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9506 -1.4355 -1.7981 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6964 -1.6572 1.3379 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6795 -3.1621 -1.9131 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4688 1.2044 1.9625 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8605 0.3170 2.5066 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5107 -0.3147 -1.3180 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7729 -1.8538 -1.7280 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9648 -1.7747 -0.4118 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7979 -2.1612 1.5322 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8232 -2.7878 -0.1141 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2354 -2.9517 0.9432 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6377 0.9578 0.8823 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8117 -0.0171 2.0935 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4402 -0.4346 1.6285 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-[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)
4.3 InChlKey
IJNVTEQPYTYYLD-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1CC(CC(C1)NC(=O)OC(C)(C)C)C2=C(C=NC=C2)N
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
