3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 55 0 0 0 0 0 0 0999 V2000
-4.6252 3.9754 1.1057 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.9523 3.7338 -0.6173 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.6567 -3.3345 0.8248 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0082 2.5679 -0.5618 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8470 2.0736 0.9237 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3951 3.8598 -0.3941 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7456 3.6847 1.1598 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3960 -1.7795 -0.4063 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8528 -1.0556 -0.2960 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7005 -2.1800 -0.9010 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3675 -3.3186 -1.6115 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5447 -2.3298 -2.3842 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5586 -1.0704 -0.3957 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5269 -2.5001 -0.0605 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2926 0.2443 -0.7857 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6293 -1.3582 0.4693 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1141 1.2371 -0.2926 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4467 -0.3347 0.9548 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1633 0.9551 0.5549 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8833 -1.8469 0.1957 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1051 3.0745 0.2121 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0325 -2.7264 1.2466 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0569 -1.1545 0.3107 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2856 -2.7998 1.8450 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3225 -2.0021 1.3741 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0705 -0.2879 -0.2484 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6649 -2.0835 2.0166 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2426 1.0018 0.2554 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8777 -0.7414 -1.2923 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2209 1.8371 -0.2839 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8558 0.0941 -1.8317 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0274 1.3833 -1.3276 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4007 3.1813 0.2414 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4395 -3.3010 -1.7718 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9655 -4.3188 -1.4951 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0758 -1.6607 -3.0520 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6043 -2.6840 -2.7916 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4699 0.4865 -1.4498 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8306 -2.3822 0.7749 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4605 -1.1139 -1.1726 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2723 -0.5525 1.6227 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2803 -3.3734 1.6652 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4388 -3.4828 2.6763 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6758 -2.8066 2.8397 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9535 -1.1145 2.4368 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4216 -2.4072 1.2945 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6112 1.3521 1.0696 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7569 -1.7436 -1.6967 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4837 -0.2598 -2.6442 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8007 1.9999 -1.7770 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5087 4.7645 -0.0322 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 33 1 0 0 0 0
6 51 1 0 0 0 0
7 33 2 0 0 0 0
8 14 1 0 0 0 0
8 20 1 0 0 0 0
8 40 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 34 1 0 0 0 0
11 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 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 38 1 0 0 0 0
16 18 2 0 0 0 0
16 39 1 0 0 0 0
17 19 2 0 0 0 0
18 19 1 0 0 0 0
18 41 1 0 0 0 0
20 22 1 0 0 0 0
22 24 2 0 0 0 0
22 42 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 43 1 0 0 0 0
25 27 1 0 0 0 0
26 28 2 0 0 0 0
26 29 1 0 0 0 0
27 44 1 0 0 0 0
27 45 1 0 0 0 0
27 46 1 0 0 0 0
28 30 1 0 0 0 0
28 47 1 0 0 0 0
29 31 2 0 0 0 0
29 48 1 0 0 0 0
30 32 2 0 0 0 0
30 33 1 0 0 0 0
31 32 1 0 0 0 0
31 49 1 0 0 0 0
32 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methylpyridin-2-yl]benzoic acid
4.2 InChl
InChI=1S/C24H18F2N2O5/c1-13-5-8-19(27-20(13)14-3-2-4-15(11-14)21(29)30)28-22(31)23(9-10-23)16-6-7-17-18(12-16)33-24(25,26)32-17/h2-8,11-12H,9-10H2,1H3,(H,29,30)(H,27,28,31)
4.3 InChlKey
UFSKUSARDNFIRC-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)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
