3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 37 0 0 0 0 0 0 0999 V2000
-1.1442 1.6601 0.0057 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9243 -0.5254 0.0014 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3567 -1.8802 -0.0034 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0408 -0.5644 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6276 0.0418 0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0144 0.3896 -0.7232 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0226 -1.9239 -0.7295 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6148 -0.8144 1.4151 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0294 0.3004 -1.2042 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0294 0.2962 1.2117 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7475 0.8504 -1.2032 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7475 0.8462 1.2128 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1065 1.1232 0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2193 0.7872 0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4934 1.3137 0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5559 0.4169 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3041 -0.9507 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9825 -1.3667 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0390 -0.0001 -0.7000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7529 0.5320 -1.7773 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0240 1.3787 -0.2497 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7417 -1.8278 -1.7840 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0111 -2.3977 -0.7061 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3115 -2.6147 -0.2609 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6217 -1.2465 1.3546 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7079 0.1141 1.9908 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0048 -1.5239 1.9865 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5082 0.0969 -2.1558 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4793 0.1018 2.1768 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2547 1.0648 -2.1477 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2541 1.0576 2.1578 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6697 2.3833 0.0054 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5748 0.7949 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7215 -2.4208 -0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1579 -2.8718 -0.0057 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3160 -1.5602 -0.0042 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 14 1 0 0 0 0
2 14 2 0 0 0 0
2 18 1 0 0 0 0
3 17 1 0 0 0 0
3 35 1 0 0 0 0
3 36 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
5 9 2 0 0 0 0
5 10 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 11 1 0 0 0 0
9 28 1 0 0 0 0
10 12 2 0 0 0 0
10 29 1 0 0 0 0
11 13 2 0 0 0 0
11 30 1 0 0 0 0
12 13 1 0 0 0 0
12 31 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
15 32 1 0 0 0 0
16 17 1 0 0 0 0
16 33 1 0 0 0 0
17 18 2 0 0 0 0
18 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-(4-tert-butylphenoxy)pyridin-3-amine
4.2 InChl
InChI=1S/C15H18N2O/c1-15(2,3)11-4-7-13(8-5-11)18-14-9-6-12(16)10-17-14/h4-10H,16H2,1-3H3
4.3 InChlKey
WHIWGRCYMQLLAO-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)C1=CC=C(C=C1)OC2=NC=C(C=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
