3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 54 0 0 0 0 0 0 0999 V2000
1.8972 1.6930 0.4183 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3527 -3.0753 0.8526 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2351 1.5713 2.6146 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7905 -1.5976 -1.1337 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4295 -2.5386 -2.9281 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8561 -1.6951 -2.4553 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4585 3.1924 -1.3794 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8173 2.4420 -2.5137 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7504 3.5848 -2.8013 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5109 2.5414 -0.5492 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8210 0.0438 0.5554 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7749 1.5796 0.6184 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1105 -0.5297 1.9526 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0332 2.1400 1.2817 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3557 0.1141 2.5628 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5653 -0.5442 -0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5972 0.5880 0.8043 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3498 -0.3321 0.5820 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6043 -1.2824 -1.2367 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7890 -0.8751 0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0854 -0.6963 0.6183 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4094 -1.7829 -1.7283 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8495 0.7612 1.3938 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8260 -1.8074 1.0220 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5902 -0.3500 1.7971 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0784 -1.6342 1.6115 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8484 -1.5104 -1.9100 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8265 3.8522 -0.7963 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2410 2.5972 -2.6844 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1645 1.4400 -2.7337 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7219 3.3484 -3.2174 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3184 4.5079 -3.1678 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0852 3.3134 -0.0248 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2030 1.9714 -1.1834 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6948 -0.2047 -0.0574 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6812 1.9936 -0.3934 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8962 1.9253 1.1780 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2618 -0.3683 2.6293 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2560 -1.6153 1.8893 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9133 1.9472 0.6564 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9447 3.2284 1.3701 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5013 -0.2661 3.5799 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2496 -0.1664 1.9928 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4375 1.8159 3.2021 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2912 0.2323 1.5075 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2585 1.7551 1.5537 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5644 -0.2150 2.2577 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6669 -2.4901 1.9313 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2464 -3.0995 -3.1355 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4654 -2.8795 -3.2584 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0074 -3.7087 1.1934 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 17 1 0 0 0 0
2 24 1 0 0 0 0
2 51 1 0 0 0 0
3 14 1 0 0 0 0
3 15 1 0 0 0 0
3 44 1 0 0 0 0
4 20 2 0 0 0 0
4 22 1 0 0 0 0
5 22 1 0 0 0 0
5 49 1 0 0 0 0
5 50 1 0 0 0 0
6 27 3 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 28 1 0 0 0 0
8 9 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 16 1 0 0 0 0
11 35 1 0 0 0 0
12 14 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 15 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 18 2 0 0 0 0
16 19 1 0 0 0 0
17 21 1 0 0 0 0
17 23 2 0 0 0 0
18 20 1 0 0 0 0
18 45 1 0 0 0 0
19 22 2 0 0 0 0
19 27 1 0 0 0 0
20 21 1 0 0 0 0
21 24 2 0 0 0 0
23 25 1 0 0 0 0
23 46 1 0 0 0 0
24 26 1 0 0 0 0
25 26 2 0 0 0 0
25 47 1 0 0 0 0
26 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-amino-6-[2-(cyclopropylmethoxy)-6-hydroxyphenyl]-4-piperidin-4-ylpyridine-3-carbonitrile
4.2 InChl
InChI=1S/C21H24N4O2/c22-11-16-15(14-6-8-24-9-7-14)10-17(25-21(16)23)20-18(26)2-1-3-19(20)27-12-13-4-5-13/h1-3,10,13-14,24,26H,4-9,12H2,(H2,23,25)
4.3 InChlKey
DYVFBWXIOCLHPP-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC1COC2=CC=CC(=C2C3=NC(=C(C(=C3)C4CCNCC4)C#N)N)O
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
