3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 54 0 1 0 0 0 0 0999 V2000
6.8358 -1.3865 2.3027 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.5975 -1.3839 0.0794 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2812 2.0065 0.3106 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5638 -1.4248 -1.1299 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8617 -0.0971 1.2156 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9166 0.6311 -1.0931 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5233 2.4415 -1.6431 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7400 -0.8775 -0.8107 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0806 -0.6296 0.1255 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6008 -0.2821 0.3060 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9566 -2.3865 -0.9414 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2868 -2.1406 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4325 -2.7311 -1.1190 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2914 -0.5904 -0.5480 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3962 1.1806 1.2124 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3603 1.2393 -1.0466 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1868 1.4715 2.4598 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3708 0.5561 -0.3893 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6297 1.1446 -0.3413 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7198 0.4754 0.3341 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8367 2.3808 -0.9435 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7606 2.9824 -1.5759 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1520 -0.7848 -0.0791 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3404 1.1069 1.4121 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2047 -1.4138 0.5858 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3929 0.4778 2.0772 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8251 -0.7825 1.6640 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1130 -1.1835 -2.4233 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0329 -0.4176 -1.7646 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4338 -0.1539 -0.7991 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4743 0.8082 0.3338 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2503 -0.6454 1.2823 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5830 -2.9086 -0.0506 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3841 -2.7765 -1.7919 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0353 -2.6340 0.9472 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3443 -2.3599 -0.1929 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5567 -3.8197 -1.1417 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7826 -2.3501 -2.0863 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9780 -0.6737 2.0442 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6177 1.1809 -1.5836 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0830 0.8453 2.4803 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4842 2.5237 2.4713 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5789 1.2683 3.3460 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2576 -0.3947 0.1056 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8039 2.8731 -0.9353 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8699 3.9461 -2.0623 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0164 2.0864 1.7560 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5468 -2.3958 0.2707 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8754 0.9682 2.9176 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0912 -0.1171 -2.6680 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1401 -1.5582 -2.4766 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5071 -1.7215 -3.1575 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
2 14 2 0 0 0 0
3 15 2 0 0 0 0
4 23 1 0 0 0 0
4 28 1 0 0 0 0
5 9 1 0 0 0 0
5 15 1 0 0 0 0
5 39 1 0 0 0 0
6 14 1 0 0 0 0
6 16 1 0 0 0 0
6 40 1 0 0 0 0
7 16 2 0 0 0 0
7 22 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 14 1 0 0 0 0
8 29 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 30 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 13 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 13 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 19 2 0 0 0 0
18 44 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
20 23 2 0 0 0 0
20 24 1 0 0 0 0
21 22 2 0 0 0 0
21 45 1 0 0 0 0
22 46 1 0 0 0 0
23 25 1 0 0 0 0
24 26 2 0 0 0 0
24 47 1 0 0 0 0
25 27 2 0 0 0 0
25 48 1 0 0 0 0
26 27 1 0 0 0 0
26 49 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
28 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,3R)-3-acetamido-N-[4-(4-fluoro-2-methoxyphenyl)pyridin-2-yl]cyclohexane-1-carboxamide
4.2 InChl
InChI=1S/C21H24FN3O3/c1-13(26)24-17-5-3-4-15(10-17)21(27)25-20-11-14(8-9-23-20)18-7-6-16(22)12-19(18)28-2/h6-9,11-12,15,17H,3-5,10H2,1-2H3,(H,24,26)(H,23,25,27)/t15-,17+/m0/s1
4.3 InChlKey
QNWXRLPZIFMTBK-DOTOQJQBSA-N
4.4 Canonical SMILES
CC(=O)NC1CCCC(C1)C(=O)NC2=NC=CC(=C2)C3=C(C=C(C=C3)F)OC
4.5 lsomeric SMILES
CC(=O)N[C@@H]1CCC[C@@H](C1)C(=O)NC2=NC=CC(=C2)C3=C(C=C(C=C3)F)OC
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
