3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
68 72 0 1 0 0 0 0 0999 V2000
-5.0331 -0.1208 -0.1416 S 0 0 0 0 0 0 0 0 0 0 0 0
5.3247 4.0758 -0.5038 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.6023 -0.4144 -1.0244 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5208 3.2900 0.9063 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1316 -1.2960 0.2077 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0117 -4.1402 0.3450 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9939 0.7288 -0.0406 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4021 0.6449 -0.0699 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8768 2.8142 -0.2968 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5178 1.3718 -0.0103 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9977 -3.3303 1.0246 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3101 -3.4614 0.3510 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8337 -1.9667 0.3385 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2212 -2.1028 -0.3580 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6717 -4.0901 1.0255 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3412 -4.3561 -0.3362 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1781 0.0909 0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9253 -3.6558 -0.6523 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8500 -2.5818 -0.8089 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2443 -2.9061 -0.5085 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4864 -1.3688 -0.1911 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8060 -1.5595 -0.0368 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0752 2.0638 -0.2175 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7225 -0.1519 0.1361 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4095 1.9824 -0.2461 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2665 2.7515 -0.3279 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1817 1.0356 0.6618 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9120 1.4844 0.4420 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5225 2.4479 -0.2261 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1331 1.9836 0.8389 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1176 1.1863 -0.6619 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5820 2.1480 0.4639 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1668 1.7200 -0.0846 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5828 3.3456 0.2804 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2270 0.8224 -0.5911 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7620 2.9817 0.3512 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5954 -1.4669 -0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3035 -3.1799 2.0682 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6292 -3.3113 1.3907 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3823 -2.0794 -0.6561 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1450 -1.3693 0.9495 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0462 -2.2340 -1.4341 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1937 -1.6087 -0.2442 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7214 -4.3122 -0.6179 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7760 -5.0594 1.5256 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9028 -3.5222 1.5603 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3084 -4.2717 0.0076 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4244 -5.3216 0.1752 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3305 -3.8862 -0.3209 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0768 -4.5491 -1.3821 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7326 -4.2437 0.2549 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9365 -4.3554 -1.4943 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6265 -2.4030 -1.8668 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9366 -2.9024 -0.2982 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9013 -3.3977 0.2148 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7689 -2.8208 -1.4656 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4990 -0.8290 0.3569 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3925 2.4346 -0.3223 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0292 3.8080 -0.1415 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2167 1.2313 0.9127 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2758 2.9798 1.2382 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8158 0.4782 -1.0974 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8860 4.3315 0.6241 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7428 0.4377 -0.3456 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4223 3.7347 0.7560 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9449 -2.3803 -0.5512 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4198 -1.6361 0.3097 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2664 -1.2379 0.7715 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
1 28 1 0 0 0 0
2 26 1 0 0 0 0
3 35 1 0 0 0 0
3 37 1 0 0 0 0
4 32 2 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
5 17 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
6 44 1 0 0 0 0
7 17 1 0 0 0 0
7 23 2 0 0 0 0
8 17 2 0 0 0 0
8 25 1 0 0 0 0
9 23 1 0 0 0 0
9 29 1 0 0 0 0
9 59 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
10 64 1 0 0 0 0
11 13 1 0 0 0 0
11 15 1 0 0 0 0
11 38 1 0 0 0 0
12 14 1 0 0 0 0
12 16 1 0 0 0 0
12 39 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
16 48 1 0 0 0 0
16 49 1 0 0 0 0
16 50 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
19 21 1 0 0 0 0
19 53 1 0 0 0 0
19 54 1 0 0 0 0
20 22 1 0 0 0 0
20 55 1 0 0 0 0
20 56 1 0 0 0 0
21 22 2 0 0 0 0
21 24 1 0 0 0 0
22 57 1 0 0 0 0
23 26 1 0 0 0 0
24 27 2 0 0 0 0
25 26 2 0 0 0 0
25 58 1 0 0 0 0
27 30 1 0 0 0 0
27 60 1 0 0 0 0
28 30 2 0 0 0 0
28 32 1 0 0 0 0
29 31 2 0 0 0 0
29 34 1 0 0 0 0
30 61 1 0 0 0 0
31 35 1 0 0 0 0
31 62 1 0 0 0 0
33 35 2 0 0 0 0
33 36 1 0 0 0 0
34 36 2 0 0 0 0
34 63 1 0 0 0 0
36 65 1 0 0 0 0
37 66 1 0 0 0 0
37 67 1 0 0 0 0
37 68 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-(cyclopenten-1-yl)-N-[4-[[2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-5-fluoropyrimidin-4-yl]amino]-2-methoxyphenyl]thiophene-2-carboxamide
4.2 InChl
InChI=1S/C27H31FN6O2S/c1-16-14-34(15-17(2)30-16)27-29-13-20(28)25(33-27)31-19-8-9-21(22(12-19)36-3)32-26(35)24-11-10-23(37-24)18-6-4-5-7-18/h6,8-13,16-17,30H,4-5,7,14-15H2,1-3H3,(H,32,35)(H,29,31,33)/t16-,17+
4.3 InChlKey
VJFKSXHAFLCLLP-CALCHBBNSA-N
4.4 Canonical SMILES
CC1CN(CC(N1)C)C2=NC=C(C(=N2)NC3=CC(=C(C=C3)NC(=O)C4=CC=C(S4)C5=CCCC5)OC)F
4.5 lsomeric SMILES
C[C@@H]1CN(C[C@@H](N1)C)C2=NC=C(C(=N2)NC3=CC(=C(C=C3)NC(=O)C4=CC=C(S4)C5=CCCC5)OC)F
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
