3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
63 67 0 0 0 0 0 0 0999 V2000
-4.3103 -4.5644 -0.4934 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.7965 -4.3432 1.0975 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.8933 3.1627 -1.3111 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1275 -2.8165 0.9402 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8989 -2.9587 -0.6949 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0667 -1.8820 -0.6002 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7918 -2.2832 1.5475 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4540 2.1189 0.2260 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9095 1.8827 0.3465 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8265 2.0934 0.5312 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8257 2.5048 1.9742 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7627 3.1658 1.0062 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4012 0.7632 0.1807 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6735 2.5215 -0.2927 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9110 -0.3886 0.8007 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4325 0.6805 -0.7716 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4744 -1.5966 0.4442 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9861 -0.5553 -1.1153 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4851 -1.6777 -0.4888 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1683 2.3625 -0.3137 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0327 -3.6574 0.2107 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0968 3.0841 -1.4944 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1160 2.1401 -0.2063 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1619 3.3287 -2.0322 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2944 2.8511 -1.3821 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2322 1.6043 0.5404 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6425 3.1148 -1.9611 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6995 0.3180 0.2702 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5071 -3.1837 -1.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8408 2.3733 1.5324 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7754 -0.1992 0.9916 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0144 -3.2802 -0.7707 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7606 -4.2271 -0.1720 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1799 -3.3425 -2.4852 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9167 1.8561 2.2540 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3842 0.5699 1.9836 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2635 -1.5400 0.7099 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0108 3.1074 2.3596 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2657 1.8522 2.7199 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8193 2.9490 1.1155 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5592 4.1970 0.7401 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1141 -0.3454 1.5354 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8082 1.5786 -1.2561 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4478 1.5810 1.0890 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7805 -0.6232 -1.8498 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9275 3.4841 -2.0521 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2444 3.8924 -2.9577 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5772 3.6889 -2.8921 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1535 2.1760 -2.1980 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2558 3.6979 -1.2664 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2073 -0.2763 -0.4973 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4885 3.3776 1.7555 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4274 -4.1510 -1.2936 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3053 -3.3964 0.2762 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5258 -2.3873 -1.1486 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8629 -5.2208 -0.6243 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6913 -3.9918 -0.1164 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1208 -4.3314 0.8545 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4893 -4.3201 -2.8689 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1042 -3.2259 -2.6600 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6756 -2.5648 -3.0775 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3909 2.4551 3.0259 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2255 0.1834 2.5529 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
2 21 1 0 0 0 0
3 14 2 0 0 0 0
4 17 1 0 0 0 0
4 21 1 0 0 0 0
5 19 1 0 0 0 0
5 21 1 0 0 0 0
6 29 1 0 0 0 0
6 37 1 0 0 0 0
7 37 2 0 0 0 0
8 14 1 0 0 0 0
8 20 1 0 0 0 0
8 44 1 0 0 0 0
9 20 2 0 0 0 0
9 23 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 14 1 0 0 0 0
11 12 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 40 1 0 0 0 0
12 41 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 42 1 0 0 0 0
16 18 2 0 0 0 0
16 43 1 0 0 0 0
17 19 2 0 0 0 0
18 19 1 0 0 0 0
18 45 1 0 0 0 0
20 22 1 0 0 0 0
22 24 2 0 0 0 0
22 46 1 0 0 0 0
23 25 2 0 0 0 0
23 26 1 0 0 0 0
24 25 1 0 0 0 0
24 47 1 0 0 0 0
25 27 1 0 0 0 0
26 28 2 0 0 0 0
26 30 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
28 31 1 0 0 0 0
28 51 1 0 0 0 0
29 32 1 0 0 0 0
29 33 1 0 0 0 0
29 34 1 0 0 0 0
30 35 2 0 0 0 0
30 52 1 0 0 0 0
31 36 2 0 0 0 0
31 37 1 0 0 0 0
32 53 1 0 0 0 0
32 54 1 0 0 0 0
32 55 1 0 0 0 0
33 56 1 0 0 0 0
33 57 1 0 0 0 0
33 58 1 0 0 0 0
34 59 1 0 0 0 0
34 60 1 0 0 0 0
34 61 1 0 0 0 0
35 36 1 0 0 0 0
35 62 1 0 0 0 0
36 63 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methylpyridin-2-yl]benzoate
4.2 InChl
InChI=1S/C28H26F2N2O5/c1-16-8-11-22(31-23(16)17-6-5-7-18(14-17)24(33)37-26(2,3)4)32-25(34)27(12-13-27)19-9-10-20-21(15-19)36-28(29,30)35-20/h5-11,14-15H,12-13H2,1-4H3,(H,31,32,34)
4.3 InChlKey
PNTDZNIYDNNCJU-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(N=C(C=C1)NC(=O)C2(CC2)C3=CC4=C(C=C3)OC(O4)(F)F)C5=CC(=CC=C5)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
