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
9.2084 1.2167 -1.3063 F 0 0 0 0 0 0 0 0 0 0 0 0
9.2168 1.2131 0.8625 F 0 0 0 0 0 0 0 0 0 0 0 0
10.1876 -0.3980 -0.2284 F 0 0 0 0 0 0 0 0 0 0 0 0
2.6198 -1.5717 -0.2001 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7285 -0.7449 0.1102 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4720 0.3670 -1.3423 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1821 -2.0405 2.5021 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9219 -1.5293 2.4210 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8877 0.6526 -0.1935 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1474 0.1990 -0.2032 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.8938 0.1930 -1.8875 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6909 -0.0461 -1.0635 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4491 -0.7773 0.6104 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6912 -0.0842 -0.3034 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9861 0.9920 -1.1008 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6318 -1.0909 -2.4115 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5597 1.0187 -3.1746 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2722 0.1676 -0.2377 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7553 -1.3594 0.7961 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7380 1.3056 0.3882 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1802 -1.4613 1.8667 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3346 1.4870 0.4134 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4349 -0.7781 -0.8303 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4931 0.5250 -0.1881 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4523 -1.9771 1.9508 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0549 -0.5996 -0.8055 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5657 2.2676 0.9897 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1997 2.6250 1.0393 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0177 3.3922 1.6073 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6376 3.5707 1.6320 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8635 -0.3695 -0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3952 -0.4682 -0.2093 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5803 0.2675 -0.2128 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8100 -0.3909 -0.2188 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4398 -1.8625 -0.2116 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8547 -1.7852 -0.2212 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6696 -2.5209 -0.2174 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0770 0.3955 -0.2227 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5549 1.9037 -0.6698 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7987 1.3008 -1.7698 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4505 0.4341 -0.2872 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0429 -1.7110 -1.6133 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9355 -1.7180 -2.9807 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4641 -0.8275 -3.0749 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1172 1.9869 -2.9123 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8407 0.4842 -3.8065 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4555 1.2145 -3.7748 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7656 -1.3580 0.4229 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8427 -1.6570 -1.3248 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2301 -2.4759 2.5191 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5525 -1.3402 -1.3156 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6489 2.1747 0.9951 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2665 2.8166 1.1020 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1072 -1.1073 1.9925 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7726 -2.0151 3.2990 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6686 4.1289 2.0691 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2123 4.4456 2.1151 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2592 1.5766 -0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1978 1.2146 -0.2055 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5496 1.3548 -0.2109 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5693 -2.5026 -0.2092 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8019 -2.3174 -0.2258 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7056 -3.6066 -0.2192 H 0 0 0 0 0 0 0 0 0 0 0 0
1 38 1 0 0 0 0
2 38 1 0 0 0 0
3 38 1 0 0 0 0
4 31 2 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
5 19 1 0 0 0 0
6 12 2 0 0 0 0
6 14 1 0 0 0 0
7 21 2 0 0 0 0
7 25 1 0 0 0 0
8 21 1 0 0 0 0
8 54 1 0 0 0 0
8 55 1 0 0 0 0
9 24 1 0 0 0 0
9 31 1 0 0 0 0
9 58 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
10 59 1 0 0 0 0
11 12 1 0 0 0 0
11 15 1 0 0 0 0
11 16 1 0 0 0 0
11 17 1 0 0 0 0
13 14 2 0 0 0 0
13 21 1 0 0 0 0
14 18 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 20 1 0 0 0 0
18 23 2 0 0 0 0
19 25 2 0 0 0 0
19 48 1 0 0 0 0
20 22 1 0 0 0 0
20 27 2 0 0 0 0
22 24 1 0 0 0 0
22 28 2 0 0 0 0
23 26 1 0 0 0 0
23 49 1 0 0 0 0
24 26 2 0 0 0 0
25 50 1 0 0 0 0
26 51 1 0 0 0 0
27 29 1 0 0 0 0
27 52 1 0 0 0 0
28 30 1 0 0 0 0
28 53 1 0 0 0 0
29 30 2 0 0 0 0
29 56 1 0 0 0 0
30 57 1 0 0 0 0
32 33 1 0 0 0 0
32 35 2 0 0 0 0
33 34 2 0 0 0 0
33 60 1 0 0 0 0
34 36 1 0 0 0 0
34 38 1 0 0 0 0
35 37 1 0 0 0 0
35 61 1 0 0 0 0
36 37 2 0 0 0 0
36 62 1 0 0 0 0
37 63 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[4-(8-amino-3-tert-butylimidazo[1,5-a]pyrazin-1-yl)naphthalen-1-yl]-3-[3-(trifluoromethyl)phenyl]urea
4.2 InChl
InChI=1S/C28H25F3N6O/c1-27(2,3)25-36-22(23-24(32)33-13-14-37(23)25)20-11-12-21(19-10-5-4-9-18(19)20)35-26(38)34-17-8-6-7-16(15-17)28(29,30)31/h4-15H,1-3H3,(H2,32,33)(H2,34,35,38)
4.3 InChlKey
NOHQEAFAESMMDX-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)C1=NC(=C2N1C=CN=C2N)C3=CC=C(C4=CC=CC=C43)NC(=O)NC5=CC=CC(=C5)C(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
