3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
71 75 0 1 0 0 0 0 0999 V2000
-6.7979 -1.1389 -0.6552 F 0 0 0 0 0 0 0 0 0 0 0 0
4.2801 3.3446 -0.1329 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 1.9406 1.7833 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6192 3.5039 0.1009 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6601 -3.1427 -1.2631 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7403 -2.3420 -0.0463 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0021 -3.8533 0.5453 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6666 1.7713 0.6831 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0394 0.9529 -1.0330 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7646 -1.7167 1.4463 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8812 -1.3951 2.1216 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3693 0.8588 -2.3324 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5702 2.1143 -0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5195 -0.7876 -0.6482 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2349 1.6110 -1.4156 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4139 1.1089 0.7760 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6278 0.2081 -1.4088 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8054 -0.2933 0.7798 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3251 2.4978 0.7382 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9326 -2.1877 -0.6529 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3743 4.0375 0.6046 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5864 3.8940 1.1399 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1092 -4.3742 -1.2488 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2482 -3.5980 -0.0693 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8067 3.2154 0.1352 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2371 5.5153 0.2444 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8945 -4.6639 -0.6616 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8825 -5.4627 -1.9145 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1303 3.1325 -1.2146 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5992 2.5223 1.0359 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2213 2.3698 -1.6165 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9108 -3.0258 1.2248 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9506 1.7145 -0.6375 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1111 -3.5360 1.7545 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7209 -2.4492 2.3323 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8602 0.2469 -0.2034 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9961 -2.3046 3.0526 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7921 -0.3504 -1.0168 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4407 0.0614 -2.3162 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4822 -0.8361 -1.1773 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1579 1.5934 -2.0119 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5684 2.2887 -1.9606 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5482 1.4046 1.8234 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4236 1.0648 0.3462 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4889 -0.1305 -2.4432 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6270 0.2472 -0.9595 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8895 -0.3152 1.3812 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5032 -0.9818 1.2738 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9799 3.8950 -0.7640 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4222 3.9788 1.7000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7427 4.0051 1.8253 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4067 3.3531 1.6208 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9646 4.9063 0.9592 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2491 5.6774 -0.8393 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6972 5.9317 0.6366 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0687 6.0915 0.6655 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4828 -5.6663 -0.6697 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8201 -5.0807 -2.3316 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1293 -6.2496 -1.1947 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3009 -5.8967 -2.7340 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2669 -4.8340 0.4627 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5399 3.6502 -1.9654 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3986 2.5447 2.1024 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4495 2.3219 -2.6761 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4867 -4.5491 1.7244 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0061 -0.4318 2.4076 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7352 0.2173 0.8706 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8574 -2.5115 4.1185 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4030 -1.2933 2.9521 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7436 -3.0042 2.6646 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9208 -0.1864 -3.2519 H 0 0 0 0 0 0 0 0 0 0 0 0
1 38 1 0 0 0 0
2 13 1 0 0 0 0
2 22 1 0 0 0 0
3 19 2 0 0 0 0
4 19 1 0 0 0 0
4 21 1 0 0 0 0
4 49 1 0 0 0 0
5 20 2 0 0 0 0
5 23 1 0 0 0 0
6 20 1 0 0 0 0
6 24 2 0 0 0 0
7 24 1 0 0 0 0
7 32 1 0 0 0 0
7 61 1 0 0 0 0
8 30 1 0 0 0 0
8 33 2 0 0 0 0
9 12 1 0 0 0 0
9 33 1 0 0 0 0
9 36 1 0 0 0 0
10 11 1 0 0 0 0
10 32 2 0 0 0 0
11 35 1 0 0 0 0
11 66 1 0 0 0 0
12 39 2 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
13 19 1 0 0 0 0
14 17 1 0 0 0 0
14 18 1 0 0 0 0
14 20 1 0 0 0 0
14 40 1 0 0 0 0
15 17 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 18 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
18 47 1 0 0 0 0
18 48 1 0 0 0 0
21 25 1 0 0 0 0
21 26 1 0 0 0 0
21 50 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
23 27 2 0 0 0 0
23 28 1 0 0 0 0
24 27 1 0 0 0 0
25 29 1 0 0 0 0
25 30 2 0 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
26 56 1 0 0 0 0
27 57 1 0 0 0 0
28 58 1 0 0 0 0
28 59 1 0 0 0 0
28 60 1 0 0 0 0
29 31 2 0 0 0 0
29 62 1 0 0 0 0
30 63 1 0 0 0 0
31 33 1 0 0 0 0
31 64 1 0 0 0 0
32 34 1 0 0 0 0
34 35 2 0 0 0 0
34 65 1 0 0 0 0
35 37 1 0 0 0 0
36 38 2 0 0 0 0
36 67 1 0 0 0 0
37 68 1 0 0 0 0
37 69 1 0 0 0 0
37 70 1 0 0 0 0
38 39 1 0 0 0 0
39 71 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)pyridin-3-yl]ethyl]-1-methoxy-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]cyclohexane-1-carboxamide
4.2 InChl
InChI=1S/C27H32FN9O2/c1-16-11-22(33-23-12-17(2)35-36-23)34-25(31-16)19-7-9-27(39-4,10-8-19)26(38)32-18(3)20-5-6-24(29-13-20)37-15-21(28)14-30-37/h5-6,11-15,18-19H,7-10H2,1-4H3,(H,32,38)(H2,31,33,34,35,36)/t18-,19?,27?/m0/s1
4.3 InChlKey
GBLBJPZSROAGMF-SIYOEGHHSA-N
4.4 Canonical SMILES
CC1=CC(=NN1)NC2=NC(=NC(=C2)C)C3CCC(CC3)(C(=O)NC(C)C4=CN=C(C=C4)N5C=C(C=N5)F)OC
4.5 lsomeric SMILES
CC1=CC(=NN1)NC2=NC(=NC(=C2)C)C3CCC(CC3)(C(=O)N[C@@H](C)C4=CN=C(C=C4)N5C=C(C=N5)F)OC
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
