3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
73 77 0 0 0 0 0 0 0999 V2000
2.9157 1.8729 -2.4961 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-7.6083 1.6080 -0.5336 F 0 0 0 0 0 0 0 0 0 0 0 0
1.2795 -2.3452 -1.1805 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6634 4.3717 1.6737 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0459 -2.6695 0.2652 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2516 -3.0912 -0.2060 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5141 -2.8282 -0.0445 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6809 -0.4910 -0.0715 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6292 -1.8759 -0.3771 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8933 1.8790 -0.1065 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3673 3.1375 -0.1938 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2984 -1.7788 -0.6344 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1751 -3.1601 1.3434 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0998 -2.5057 -1.2431 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9690 -3.9103 0.7755 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2106 -1.9803 0.8190 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8667 -2.9481 -0.2786 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0648 -3.5771 0.8328 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1534 -1.5241 -0.2816 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4010 -3.3804 0.6022 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0419 -2.2512 1.1122 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1262 -4.3260 -0.1228 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4078 -2.0678 0.8975 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4921 -4.1427 -0.3375 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1329 -3.0136 0.1726 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3137 -1.6757 -0.1704 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4765 0.5916 -0.1972 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5725 2.3090 0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9483 3.1618 0.5118 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8379 0.5219 -0.4115 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3259 3.5192 0.7496 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5071 1.5254 -0.3421 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3649 -0.7508 -0.4936 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0139 3.9455 0.9549 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1951 1.9519 -0.1369 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4195 3.6061 0.7270 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7546 3.4178 -0.2511 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5617 2.8941 -1.2610 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3100 4.2392 0.7301 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9241 3.1916 -1.2898 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6726 4.5366 0.7013 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4797 4.0129 -0.3085 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9116 -1.4462 -1.4776 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9534 -0.8849 -0.0976 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8251 -2.3255 1.9657 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7324 -3.8452 1.9935 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4335 -3.3265 -1.8898 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5247 -1.8125 -1.8658 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2935 -4.8204 0.2561 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3230 -4.2212 1.5984 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9209 -1.1204 1.4359 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7620 -2.6731 1.4666 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3562 -3.1296 1.7902 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2837 -4.6501 0.8833 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7779 -0.6475 -0.8183 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1138 -1.2327 0.1583 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3547 -2.3243 -1.0020 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4892 -1.5110 1.6849 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6382 -5.2088 -0.5273 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8736 -1.2003 1.3527 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0457 -4.8863 -0.9052 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0215 -3.6806 -0.2621 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5818 2.6058 0.0750 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1467 4.1399 1.0997 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6555 0.5959 -0.8818 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4255 -0.9055 -0.6603 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8446 4.8939 1.4581 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4002 1.2923 -0.4723 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0481 2.5597 -0.9663 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7645 4.6814 1.5499 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5672 2.7910 -2.0694 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1070 5.1747 1.4655 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5406 4.2440 -0.3305 H 0 0 0 0 0 0 0 0 0 0 0 0
1 38 1 0 0 0 0
2 30 1 0 0 0 0
3 17 2 0 0 0 0
4 36 2 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
5 16 1 0 0 0 0
6 14 1 0 0 0 0
6 15 1 0 0 0 0
6 17 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
7 62 1 0 0 0 0
8 26 1 0 0 0 0
8 27 2 0 0 0 0
9 26 2 0 0 0 0
9 33 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
10 63 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
11 69 1 0 0 0 0
12 14 1 0 0 0 0
12 43 1 0 0 0 0
12 44 1 0 0 0 0
13 15 1 0 0 0 0
13 45 1 0 0 0 0
13 46 1 0 0 0 0
14 47 1 0 0 0 0
14 48 1 0 0 0 0
15 49 1 0 0 0 0
15 50 1 0 0 0 0
16 19 1 0 0 0 0
16 51 1 0 0 0 0
16 52 1 0 0 0 0
17 18 1 0 0 0 0
18 20 1 0 0 0 0
18 53 1 0 0 0 0
18 54 1 0 0 0 0
19 55 1 0 0 0 0
19 56 1 0 0 0 0
19 57 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
21 58 1 0 0 0 0
22 24 2 0 0 0 0
22 59 1 0 0 0 0
23 25 2 0 0 0 0
23 60 1 0 0 0 0
24 25 1 0 0 0 0
24 61 1 0 0 0 0
27 30 1 0 0 0 0
28 31 2 0 0 0 0
28 32 1 0 0 0 0
29 34 2 0 0 0 0
29 35 1 0 0 0 0
29 36 1 0 0 0 0
30 33 2 0 0 0 0
31 34 1 0 0 0 0
31 64 1 0 0 0 0
32 35 2 0 0 0 0
32 65 1 0 0 0 0
33 66 1 0 0 0 0
34 67 1 0 0 0 0
35 68 1 0 0 0 0
37 38 1 0 0 0 0
37 39 2 0 0 0 0
38 40 2 0 0 0 0
39 41 1 0 0 0 0
39 70 1 0 0 0 0
40 42 1 0 0 0 0
40 71 1 0 0 0 0
41 42 2 0 0 0 0
41 72 1 0 0 0 0
42 73 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(2-chlorophenyl)-4-[[2-[4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]anilino]-5-fluoropyrimidin-4-yl]amino]benzamide
4.2 InChl
InChI=1S/C31H31ClFN7O2/c1-2-39-15-17-40(18-16-39)28(41)19-21-7-11-24(12-8-21)36-31-34-20-26(33)29(38-31)35-23-13-9-22(10-14-23)30(42)37-27-6-4-3-5-25(27)32/h3-14,20H,2,15-19H2,1H3,(H,37,42)(H2,34,35,36,38)
4.3 InChlKey
AKSIZPIFQAYJGF-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN1CCN(CC1)C(=O)CC2=CC=C(C=C2)NC3=NC=C(C(=N3)NC4=CC=C(C=C4)C(=O)NC5=CC=CC=C5Cl)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
