3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 53 0 1 0 0 0 0 0999 V2000
4.2699 1.0572 3.0758 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.3914 1.5263 1.0096 F 0 0 0 0 0 0 0 0 0 0 0 0
0.7830 -0.8740 -0.1854 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8980 2.3717 -2.2357 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0059 1.9259 0.0694 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8088 1.5630 1.5779 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0492 -3.8720 0.8589 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9525 -3.7858 -1.5475 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9034 0.9743 -1.1761 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0849 2.2250 -1.0413 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8996 1.9910 -2.2797 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1551 -0.2940 -1.4264 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1461 0.7926 -0.3743 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3845 2.1832 -1.1414 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1257 1.0126 1.0029 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3301 0.4035 -1.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2891 0.8437 1.7537 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4937 0.2348 -0.2503 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0754 -2.0477 -0.2371 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4732 0.4547 1.1270 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3957 1.8215 0.3168 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3512 -2.7177 0.8913 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2574 -2.6342 -1.4411 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2510 1.9916 -0.7599 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0471 -2.1726 2.2474 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6183 1.8902 -0.5275 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3114 -4.3430 -0.3751 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1446 1.4713 1.7652 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0817 1.6252 0.7563 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0804 -5.6182 -0.4525 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4575 3.0089 -0.3862 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4062 1.7372 -3.2110 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7700 2.6227 -2.4236 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8185 -0.9790 -1.9725 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2696 -0.1144 -2.0484 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2103 1.3110 1.5071 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3596 0.2266 -2.0730 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4208 1.7903 0.8903 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4155 -0.0684 -0.7381 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3789 0.3235 1.7116 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0100 -2.2315 -2.4105 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9660 2.1978 -1.7785 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0351 -2.1009 2.3966 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4522 -2.8200 3.0322 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4925 -1.1797 2.3680 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3229 2.0176 -1.3439 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4548 1.2641 2.7840 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3911 -6.4581 -0.5798 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6643 -5.7801 0.4590 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7728 -5.5996 -1.2999 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
2 29 1 0 0 0 0
3 12 1 0 0 0 0
3 19 1 0 0 0 0
4 14 2 0 0 0 0
5 14 1 0 0 0 0
5 21 1 0 0 0 0
5 38 1 0 0 0 0
6 21 2 0 0 0 0
6 28 1 0 0 0 0
7 22 2 0 0 0 0
7 27 1 0 0 0 0
8 23 1 0 0 0 0
8 27 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
10 11 1 0 0 0 0
10 14 1 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 15 2 0 0 0 0
13 16 1 0 0 0 0
15 17 1 0 0 0 0
15 36 1 0 0 0 0
16 18 2 0 0 0 0
16 37 1 0 0 0 0
17 20 2 0 0 0 0
18 20 1 0 0 0 0
18 39 1 0 0 0 0
19 22 1 0 0 0 0
19 23 2 0 0 0 0
20 40 1 0 0 0 0
21 24 1 0 0 0 0
22 25 1 0 0 0 0
23 41 1 0 0 0 0
24 26 2 0 0 0 0
24 42 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
26 29 1 0 0 0 0
26 46 1 0 0 0 0
27 30 1 0 0 0 0
28 29 2 0 0 0 0
28 47 1 0 0 0 0
30 48 1 0 0 0 0
30 49 1 0 0 0 0
30 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-(3-fluorophenyl)-N-(5-fluoropyridin-2-yl)cyclopropane-1-carboxamide
4.2 InChl
InChI=1S/C22H20F2N4O2/c1-13-19(11-25-14(2)27-13)30-12-22(15-4-3-5-16(23)8-15)9-18(22)21(29)28-20-7-6-17(24)10-26-20/h3-8,10-11,18H,9,12H2,1-2H3,(H,26,28,29)/t18-,22+/m0/s1
4.3 InChlKey
MUGXRYIUWFITCP-PGRDOPGGSA-N
4.4 Canonical SMILES
CC1=NC(=NC=C1OCC2(CC2C(=O)NC3=NC=C(C=C3)F)C4=CC(=CC=C4)F)C
4.5 lsomeric SMILES
CC1=NC(=NC=C1OC[C@]2(C[C@H]2C(=O)NC3=NC=C(C=C3)F)C4=CC(=CC=C4)F)C
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
