3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 53 0 1 0 0 0 0 0999 V2000
4.0281 0.4814 2.5522 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.2361 2.8280 -0.0173 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4365 -3.8933 0.0104 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9957 -3.4762 1.7124 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3516 0.7437 -0.6358 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.9898 0.4987 1.0523 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0653 2.7020 -0.7673 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1465 2.0877 0.0672 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1987 1.3516 -0.5012 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0113 -2.0713 -1.1704 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3005 -1.4907 -0.6872 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3213 2.1209 -0.4300 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4424 -0.1353 -0.4363 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0540 4.2357 -0.6463 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1906 0.7975 0.3427 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0469 -2.5258 -0.0584 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0731 2.2748 1.4478 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2885 1.1533 -1.8886 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1009 0.9958 1.7301 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3873 -2.3414 -0.4850 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0484 1.7300 2.2777 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2777 -3.0899 -0.5814 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6436 0.3918 0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2429 0.0614 -0.2257 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7304 -0.4588 0.2142 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6022 -1.8255 -0.0343 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3409 0.4192 -2.4362 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3163 -0.1257 -1.6063 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2346 -3.5085 0.5131 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9754 0.0688 0.6761 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1683 2.5137 -1.8362 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5017 -1.3980 -1.8692 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2401 -2.9489 -1.7925 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0294 4.6553 -0.9168 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1903 4.5746 0.3663 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6954 4.6684 -1.3191 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5409 -3.2806 0.5671 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1651 -1.6775 0.6057 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4893 0.3212 -0.9616 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2601 2.8354 1.9013 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5761 1.5389 -2.6068 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3020 -3.4088 -0.6715 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7761 -2.3279 -1.1907 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0799 -3.9666 -1.2080 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9902 1.8741 3.3525 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8147 1.4371 0.2214 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0165 -0.3758 0.4020 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4401 -2.5013 0.1195 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3993 0.2715 -3.5108 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1346 -0.6984 -2.0331 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0659 -4.1444 0.7198 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 12 2 0 0 0 0
3 29 1 0 0 0 0
3 51 1 0 0 0 0
4 29 2 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
5 39 1 0 0 0 0
6 30 3 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 14 1 0 0 0 0
7 31 1 0 0 0 0
8 9 1 0 0 0 0
8 17 2 0 0 0 0
9 15 1 0 0 0 0
9 18 2 0 0 0 0
10 11 1 0 0 0 0
10 16 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 13 2 0 0 0 0
11 20 1 0 0 0 0
13 23 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 19 1 0 0 0 0
15 24 2 0 0 0 0
16 22 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 21 1 0 0 0 0
17 40 1 0 0 0 0
18 27 1 0 0 0 0
18 41 1 0 0 0 0
19 21 2 0 0 0 0
20 26 2 0 0 0 0
20 42 1 0 0 0 0
21 45 1 0 0 0 0
22 29 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
23 25 2 0 0 0 0
23 46 1 0 0 0 0
24 28 1 0 0 0 0
24 47 1 0 0 0 0
25 26 1 0 0 0 0
25 30 1 0 0 0 0
26 48 1 0 0 0 0
27 28 2 0 0 0 0
27 49 1 0 0 0 0
28 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[4-cyano-2-[2-(4-fluoronaphthalen-1-yl)propanoylamino]phenyl]butanoic acid
4.2 InChl
InChI=1S/C24H21FN2O3/c1-15(18-11-12-21(25)20-7-3-2-6-19(18)20)24(30)27-22-13-16(14-26)9-10-17(22)5-4-8-23(28)29/h2-3,6-7,9-13,15H,4-5,8H2,1H3,(H,27,30)(H,28,29)
4.3 InChlKey
MTDIMKNAJUQTIO-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C1=CC=C(C2=CC=CC=C21)F)C(=O)NC3=C(C=CC(=C3)C#N)CCCC(=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
