3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
70 74 0 1 0 0 0 0 0999 V2000
2.8416 3.5473 -0.7837 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.9460 -0.3105 -1.4067 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8935 -1.1802 -0.7621 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7700 2.7823 -0.1548 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5810 1.4151 -0.7697 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4163 -2.7747 -0.5225 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3731 0.6686 0.8026 N 0 0 2 0 0 0 0 0 0 0 0 0
-4.9559 -0.5456 0.2360 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8773 0.6064 -0.0332 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1097 0.2572 2.3333 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.7064 1.1652 0.4754 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9872 1.0687 -1.0319 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2718 1.5260 0.8091 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2066 0.9756 0.2059 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6414 -0.3882 -0.2115 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3979 1.5896 -1.3249 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9609 1.8378 -1.8681 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6473 -1.7695 0.4175 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3814 2.8926 1.4009 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8929 1.5602 -0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6367 -1.8735 1.3954 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3379 -2.8704 -0.3814 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3166 -3.0784 1.5742 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0180 -4.0750 -0.2026 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0071 -4.1790 0.7751 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5111 0.8125 -0.2216 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0048 2.1027 -0.4152 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3850 -0.2746 -0.2122 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2464 1.2184 -0.5899 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3726 2.3057 -0.5994 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7526 -0.0717 -0.3964 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4323 0.0558 0.0293 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4333 1.0146 0.2457 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2594 -0.2982 1.1159 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6167 -0.5441 -1.2279 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2766 1.5886 1.4991 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2517 -1.2507 0.9003 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4352 -1.8473 -0.3496 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6169 -1.4938 -1.4153 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1335 1.1786 2.5003 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5493 -3.3443 -1.8238 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4659 0.6024 1.0247 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8311 2.2016 0.8122 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6472 1.4744 -2.3860 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1483 1.0152 -0.7696 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5007 2.6464 -1.0578 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8219 2.8606 -1.5048 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3008 1.9054 -2.9093 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9957 1.3320 -1.9291 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8672 3.5826 0.7048 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9673 2.8624 2.3261 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4052 3.3072 1.6679 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1155 -0.3671 -2.3627 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8631 -1.0684 2.0858 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5966 -2.8213 -1.1720 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1372 -0.3668 0.1114 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0761 -3.1648 2.3458 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7818 -4.9305 -0.8287 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5351 -5.1176 0.9156 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3900 2.9915 -0.4342 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0130 -1.2852 -0.0644 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4169 -0.9315 -0.3960 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9870 -0.2809 -2.0748 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5227 2.3411 1.7010 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9031 -1.5408 1.7235 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7010 -1.9142 -2.4112 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0602 1.5944 3.4998 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6542 -3.9068 -2.1103 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8201 -2.5880 -2.5684 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3764 -4.0604 -1.7802 H 0 0 0 0 0 0 0 0 0 0 0 0
1 30 1 0 0 0 0
2 12 1 0 0 0 0
2 53 1 0 0 0 0
3 15 2 0 0 0 0
4 20 2 0 0 0 0
5 29 1 0 0 0 0
5 33 1 0 0 0 0
6 38 1 0 0 0 0
6 41 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 13 1 0 0 0 0
8 15 1 0 0 0 0
8 18 1 0 0 0 0
9 20 1 0 0 0 0
9 26 1 0 0 0 0
9 56 1 0 0 0 0
10 34 2 0 0 0 0
10 40 1 0 0 0 0
11 12 1 0 0 0 0
11 42 1 0 0 0 0
11 43 1 0 0 0 0
12 16 1 0 0 0 0
12 17 1 0 0 0 0
13 14 2 0 0 0 0
13 19 1 0 0 0 0
14 15 1 0 0 0 0
14 20 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 21 2 0 0 0 0
18 22 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
21 23 1 0 0 0 0
21 54 1 0 0 0 0
22 24 2 0 0 0 0
22 55 1 0 0 0 0
23 25 2 0 0 0 0
23 57 1 0 0 0 0
24 25 1 0 0 0 0
24 58 1 0 0 0 0
25 59 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 60 1 0 0 0 0
28 31 2 0 0 0 0
28 61 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
31 62 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
32 35 1 0 0 0 0
33 36 1 0 0 0 0
34 37 1 0 0 0 0
35 39 2 0 0 0 0
35 63 1 0 0 0 0
36 40 2 0 0 0 0
36 64 1 0 0 0 0
37 38 2 0 0 0 0
37 65 1 0 0 0 0
38 39 1 0 0 0 0
39 66 1 0 0 0 0
40 67 1 0 0 0 0
41 68 1 0 0 0 0
41 69 1 0 0 0 0
41 70 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide
4.2 InChl
InChI=1S/C31H29FN4O5/c1-19-28(30(38)36(21-8-6-5-7-9-21)35(19)18-31(2,3)39)29(37)34-20-10-13-27(24(32)16-20)41-26-14-15-33-25-17-22(40-4)11-12-23(25)26/h5-17,39H,18H2,1-4H3,(H,34,37)
4.3 InChlKey
UYMSIPINLJNNOU-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=O)N(N1CC(C)(C)O)C2=CC=CC=C2)C(=O)NC3=CC(=C(C=C3)OC4=C5C=CC(=CC5=NC=C4)OC)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
