3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 55 0 1 0 0 0 0 0999 V2000
3.4208 -0.0758 -0.2115 Si 0 0 0 0 0 0 0 0 0 0 0 0
1.8724 0.2133 0.3614 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6295 0.5821 -2.3508 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2945 1.6688 0.7529 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7712 -0.4869 -0.2080 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7540 -0.4659 -0.3937 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5118 -2.6714 -0.1421 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5098 0.2844 0.1064 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7211 -1.9074 0.3542 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7998 -1.8960 0.1754 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5800 1.3440 0.2110 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9925 0.2796 -0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5599 -4.0713 0.4677 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1297 -1.6622 0.5091 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3805 -0.2556 -2.0867 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0738 2.6545 -0.4314 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6514 1.5365 1.7423 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0004 1.0472 -0.3189 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8666 0.7667 -0.9770 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2679 0.4862 1.3355 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9934 1.4485 -0.5466 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4215 1.1806 1.6625 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8553 -0.5254 -1.3019 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6366 -0.5700 -1.4740 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4355 -2.7829 -1.2321 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4553 1.2816 -0.3511 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5475 0.4669 1.1884 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7367 -1.8727 1.4518 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6022 -2.4785 0.0572 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9412 -1.8870 1.2638 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6620 -2.4316 -0.2437 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4245 -4.6286 0.0921 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3410 -4.6382 0.2108 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6330 -4.0284 1.5597 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2155 -1.7031 0.3919 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7272 -2.5454 0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9010 -1.7343 1.5764 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8231 -1.1512 -2.3775 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3905 -0.3530 -2.4940 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9034 0.6120 -2.5514 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0505 2.5946 -1.5259 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0642 2.9138 -0.0898 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7297 3.4936 -0.1698 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0356 0.6439 2.2507 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6682 1.7663 2.1709 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3197 2.3672 1.9991 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4431 0.1574 0.1413 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0214 0.9119 -1.4060 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6736 1.8837 -0.0926 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6213 0.1288 2.1289 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7140 1.8530 -1.2512 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6820 1.3684 2.6989 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2980 0.9570 -3.0125 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8294 0.0932 -2.7177 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 11 1 0 0 0 0
1 14 1 0 0 0 0
1 15 1 0 0 0 0
2 5 1 0 0 0 0
3 19 1 0 0 0 0
3 53 1 0 0 0 0
3 54 1 0 0 0 0
4 21 2 0 0 0 0
4 22 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 23 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
6 24 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 13 1 0 0 0 0
7 25 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 16 1 0 0 0 0
11 17 1 0 0 0 0
11 18 1 0 0 0 0
12 19 2 0 0 0 0
12 20 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 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 21 1 0 0 0 0
20 22 2 0 0 0 0
20 50 1 0 0 0 0
21 51 1 0 0 0 0
22 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(1R,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylcyclohexyl]pyridin-3-amine
4.2 InChl
InChI=1S/C18H32N2OSi/c1-13-9-14(16-7-8-20-12-17(16)19)11-15(10-13)21-22(5,6)18(2,3)4/h7-8,12-15H,9-11,19H2,1-6H3/t13-,14+,15-/m0/s1
4.3 InChlKey
HNURBQJQUBJECZ-ZNMIVQPWSA-N
4.4 Canonical SMILES
CC1CC(CC(C1)O[Si](C)(C)C(C)(C)C)C2=C(C=NC=C2)N
4.5 lsomeric SMILES
C[C@H]1C[C@H](C[C@H](C1)O[Si](C)(C)C(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
