3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
75 80 0 0 0 0 0 0 0999 V2000
6.5286 -2.6051 1.5158 F 0 0 0 0 0 0 0 0 0 0 0 0
3.3127 -4.8013 -1.1793 F 0 0 0 0 0 0 0 0 0 0 0 0
1.2746 -2.3697 1.8400 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1793 4.0066 1.0908 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6561 -0.2040 -0.4303 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.8389 -1.9514 -1.0145 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2617 0.2423 1.5500 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1602 2.4035 0.0226 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0059 4.3351 0.4935 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6850 4.1605 0.6650 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3098 -1.0989 2.0981 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9983 -2.1274 1.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3250 -1.2203 3.2620 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0751 -1.2091 0.5513 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0195 -0.4874 -1.8245 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5556 -1.5530 0.3696 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5018 -0.8534 -1.9291 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5102 0.5630 -0.1925 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4882 -2.1700 0.6666 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1189 -1.3065 2.7781 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3158 0.7974 0.7907 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4577 0.0323 0.5534 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2265 2.0932 0.2823 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4208 1.8589 -0.7008 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2441 -2.3290 -1.1625 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2789 2.6240 -0.4634 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0470 2.9180 0.5118 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4505 2.9858 0.0763 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6144 2.4058 -0.4727 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6233 3.3174 -0.1825 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9301 1.2298 -1.1732 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2600 1.0165 -1.5573 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6177 -0.2262 -2.3036 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9551 3.1240 -0.5557 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2536 1.9488 -1.2528 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7250 -1.4577 -1.4282 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9542 -2.5849 -1.7126 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5947 -1.4645 -0.3377 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6936 -2.5985 0.4684 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0530 -3.7188 -0.9063 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9227 -3.7256 0.1842 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2977 -1.2935 2.5320 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5742 -1.9646 0.0928 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2836 -3.1151 1.3944 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5573 -2.1428 3.8099 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4362 -0.3857 3.9638 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9369 -0.8357 1.5737 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4725 -2.1193 0.4360 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3995 -1.3131 -2.1972 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8350 0.3740 -2.4767 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8035 -2.3730 1.0546 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1707 -0.6897 0.6578 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1147 0.0325 -1.7146 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7090 -1.1511 -2.9642 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4180 0.7910 1.6643 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6881 -3.0041 -0.0137 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8105 -1.2513 0.1630 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4553 -0.3668 2.3250 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7798 -1.5134 3.6260 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5453 -0.9828 0.9207 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2357 2.2956 -1.2722 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4467 -2.6608 -2.1868 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9238 -1.5020 -0.9269 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4863 -3.1722 -0.5061 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2237 3.6327 -0.8651 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1316 1.5045 -0.4533 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1582 0.5037 -1.4116 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8751 -0.3855 -3.0972 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5719 -0.1008 -2.8329 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4288 5.1768 0.8643 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7255 3.8491 -0.3181 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2838 1.7729 -1.5555 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2714 -2.5942 -2.5577 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2129 -0.6026 -0.1043 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9992 -4.6082 0.8121 H 0 0 0 0 0 0 0 0 0 0 0 0
1 39 1 0 0 0 0
2 40 1 0 0 0 0
3 19 1 0 0 0 0
3 20 1 0 0 0 0
4 27 2 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
5 18 1 0 0 0 0
6 16 1 0 0 0 0
6 17 1 0 0 0 0
6 25 1 0 0 0 0
7 11 1 0 0 0 0
7 21 1 0 0 0 0
7 55 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
8 66 1 0 0 0 0
9 10 1 0 0 0 0
9 30 1 0 0 0 0
9 70 1 0 0 0 0
10 28 2 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 42 1 0 0 0 0
12 19 1 0 0 0 0
12 43 1 0 0 0 0
12 44 1 0 0 0 0
13 20 1 0 0 0 0
13 45 1 0 0 0 0
13 46 1 0 0 0 0
14 16 1 0 0 0 0
14 47 1 0 0 0 0
14 48 1 0 0 0 0
15 17 1 0 0 0 0
15 49 1 0 0 0 0
15 50 1 0 0 0 0
16 51 1 0 0 0 0
16 52 1 0 0 0 0
17 53 1 0 0 0 0
17 54 1 0 0 0 0
18 22 2 0 0 0 0
18 24 1 0 0 0 0
19 56 1 0 0 0 0
19 57 1 0 0 0 0
20 58 1 0 0 0 0
20 59 1 0 0 0 0
21 22 1 0 0 0 0
21 23 2 0 0 0 0
22 60 1 0 0 0 0
23 26 1 0 0 0 0
23 27 1 0 0 0 0
24 26 2 0 0 0 0
24 61 1 0 0 0 0
25 62 1 0 0 0 0
25 63 1 0 0 0 0
25 64 1 0 0 0 0
26 65 1 0 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
30 34 1 0 0 0 0
31 32 2 0 0 0 0
31 67 1 0 0 0 0
32 33 1 0 0 0 0
32 35 1 0 0 0 0
33 36 1 0 0 0 0
33 68 1 0 0 0 0
33 69 1 0 0 0 0
34 35 2 0 0 0 0
34 71 1 0 0 0 0
35 72 1 0 0 0 0
36 37 2 0 0 0 0
36 38 1 0 0 0 0
37 40 1 0 0 0 0
37 73 1 0 0 0 0
38 39 2 0 0 0 0
38 74 1 0 0 0 0
39 41 1 0 0 0 0
40 41 2 0 0 0 0
41 75 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide
4.2 InChl
InChI=1S/C31H34F2N6O2/c1-38-8-10-39(11-9-38)25-3-4-26(29(19-25)34-24-6-12-41-13-7-24)31(40)35-30-27-17-20(2-5-28(27)36-37-30)14-21-15-22(32)18-23(33)16-21/h2-5,15-19,24,34H,6-14H2,1H3,(H2,35,36,37,40)
4.3 InChlKey
HAYYBYPASCDWEQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1CCN(CC1)C2=CC(=C(C=C2)C(=O)NC3=NNC4=C3C=C(C=C4)CC5=CC(=CC(=C5)F)F)NC6CCOCC6
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
