3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 42 0 0 0 0 0 0 0999 V2000
-3.5809 0.2066 -0.2135 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3704 -1.5029 0.7412 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0218 -0.5998 -0.9447 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8816 -1.8870 -1.6942 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8008 -0.4661 0.1013 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8798 -0.6459 1.6166 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9499 0.4078 -0.3969 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8076 -1.8190 -0.6090 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2489 0.3705 -0.2168 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1499 0.6521 -0.2788 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4408 -0.4281 0.1657 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4773 0.1649 0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0306 -0.0989 0.0803 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1127 0.4712 1.2206 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4091 1.5909 -0.8732 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9897 1.8725 -0.9352 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2898 2.3418 -1.2326 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3891 -0.0400 1.4280 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4792 1.3195 2.2703 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2633 -1.0791 -0.7076 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9826 -0.8308 0.4505 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2459 -1.4433 2.0124 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5998 0.2777 2.1366 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9020 -0.9040 1.9183 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9254 -0.0445 -0.1912 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9192 1.3961 0.0760 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8678 0.5788 -1.4765 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8166 -2.2481 -0.6058 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1628 -2.5741 -0.1524 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4905 -1.7145 -1.6532 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1600 -1.0505 0.5920 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8519 2.4698 -1.2223 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3857 1.9949 -1.1243 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4140 3.2920 -1.7438 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9340 0.1683 2.3447 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2647 2.3207 1.8826 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5522 0.8624 2.6314 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1354 1.4447 3.1389 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9781 -1.2338 0.6056 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3549 -2.0606 -2.5413 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8928 -1.8915 -1.7488 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 11 1 0 0 0 0
2 11 2 0 0 0 0
3 12 1 0 0 0 0
3 20 2 0 0 0 0
4 20 1 0 0 0 0
4 40 1 0 0 0 0
4 41 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
9 15 2 0 0 0 0
10 12 1 0 0 0 0
10 13 2 0 0 0 0
10 16 1 0 0 0 0
12 14 2 0 0 0 0
13 31 1 0 0 0 0
14 18 1 0 0 0 0
14 19 1 0 0 0 0
15 17 1 0 0 0 0
15 33 1 0 0 0 0
16 17 2 0 0 0 0
16 32 1 0 0 0 0
17 34 1 0 0 0 0
18 21 2 0 0 0 0
18 35 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
20 21 1 0 0 0 0
21 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl 3-(6-amino-3-methylpyridin-2-yl)benzoate
4.2 InChl
InChI=1S/C17H20N2O2/c1-11-8-9-14(18)19-15(11)12-6-5-7-13(10-12)16(20)21-17(2,3)4/h5-10H,1-4H3,(H2,18,19)
4.3 InChlKey
RZGNTHQZYZRDDB-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(N=C(C=C1)N)C2=CC(=CC=C2)C(=O)OC(C)(C)C
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
