3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 56 0 0 0 0 0 0 0999 V2000
7.3539 0.3275 -0.8724 F 0 0 0 0 0 0 0 0 0 0 0 0
6.0896 1.8971 -2.6427 F 0 0 0 0 0 0 0 0 0 0 0 0
4.1428 1.0696 -2.1275 F 0 0 0 0 0 0 0 0 0 0 0 0
5.6819 -0.2237 -2.9588 F 0 0 0 0 0 0 0 0 0 0 0 0
6.5073 2.8321 -0.4418 F 0 0 0 0 0 0 0 0 0 0 0 0
4.6142 2.1528 0.3923 F 0 0 0 0 0 0 0 0 0 0 0 0
6.4814 1.6199 1.3732 F 0 0 0 0 0 0 0 0 0 0 0 0
3.5021 -3.9240 1.6636 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.8868 2.0340 1.2569 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3575 0.4784 0.4048 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2148 -1.0420 -2.5490 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9851 -1.6641 1.1151 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2068 -0.9765 1.3564 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.3834 0.1514 -0.0487 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.4810 -1.4075 -2.2201 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9915 0.5265 -0.7031 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3276 -0.6529 -0.0764 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4715 0.8135 -2.1214 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8985 1.7901 0.1680 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9666 -0.6088 0.2258 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0685 -1.7997 0.2087 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3465 -1.7116 0.8132 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4484 -2.9026 0.7960 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0874 -2.8585 1.0982 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0699 -0.6038 0.9062 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3968 -0.2116 1.3307 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3831 1.0821 0.8097 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5836 -0.7511 1.8270 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7428 1.2971 1.2812 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5561 1.8366 0.7849 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7565 0.0033 1.8023 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0452 1.4104 0.8244 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0251 0.6127 -0.3144 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2103 0.0108 -0.7056 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2331 1.5792 1.5272 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3641 0.9341 1.0536 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2478 -0.8336 -1.8873 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6748 -2.2873 -3.3502 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4310 0.2913 -0.0255 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1293 -1.8553 -0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0248 -3.7958 1.0182 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6051 -2.5056 1.5416 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2972 -1.9092 1.7513 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5072 1.5702 0.4072 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6066 -1.7562 2.2403 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5407 2.8441 0.3777 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6610 -0.4340 2.2167 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1155 0.4835 -0.8922 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2775 2.1951 2.4185 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3155 1.0333 1.5657 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2933 -1.1844 -1.6522 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0195 -1.6873 -4.1959 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4376 -3.0240 -3.0877 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7417 -2.7916 -3.6127 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
2 18 1 0 0 0 0
3 18 1 0 0 0 0
4 18 1 0 0 0 0
5 19 1 0 0 0 0
6 19 1 0 0 0 0
7 19 1 0 0 0 0
8 24 1 0 0 0 0
9 29 1 0 0 0 0
9 32 1 0 0 0 0
10 25 2 0 0 0 0
11 37 2 0 0 0 0
12 22 1 0 0 0 0
12 25 1 0 0 0 0
12 42 1 0 0 0 0
13 25 1 0 0 0 0
13 26 1 0 0 0 0
13 43 1 0 0 0 0
14 34 2 0 0 0 0
14 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
15 51 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
16 19 1 0 0 0 0
17 20 2 0 0 0 0
17 21 1 0 0 0 0
20 22 1 0 0 0 0
20 39 1 0 0 0 0
21 23 2 0 0 0 0
21 40 1 0 0 0 0
22 24 2 0 0 0 0
23 24 1 0 0 0 0
23 41 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
27 30 1 0 0 0 0
27 44 1 0 0 0 0
28 31 2 0 0 0 0
28 45 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
30 46 1 0 0 0 0
31 47 1 0 0 0 0
32 33 2 0 0 0 0
32 35 1 0 0 0 0
33 34 1 0 0 0 0
33 48 1 0 0 0 0
34 37 1 0 0 0 0
35 36 2 0 0 0 0
35 49 1 0 0 0 0
36 50 1 0 0 0 0
38 52 1 0 0 0 0
38 53 1 0 0 0 0
38 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[4-[[2-fluoro-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
4.2 InChl
InChI=1S/C23H16F8N4O3/c1-32-19(36)18-11-15(8-9-33-18)38-14-5-3-13(4-6-14)34-20(37)35-17-10-12(2-7-16(17)24)21(25,22(26,27)28)23(29,30)31/h2-11H,1H3,(H,32,36)(H2,34,35,37)
4.3 InChlKey
MVUPJRHPAMCBQJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CNC(=O)C1=NC=CC(=C1)OC2=CC=C(C=C2)NC(=O)NC3=C(C=CC(=C3)C(C(F)(F)F)(C(F)(F)F)F)F
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
