3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
73 77 0 1 0 0 0 0 0999 V2000
2.5584 -3.3473 0.7887 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.9957 -4.8554 -0.7359 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4594 4.4064 -0.0133 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0966 0.1769 -0.0474 N 0 0 1 0 0 0 0 0 0 0 0 0
-2.2900 2.3132 0.3761 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0940 2.7262 0.1536 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6577 2.6321 -0.5568 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1815 1.3862 -0.4381 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1505 -0.7064 0.1703 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4364 -1.3610 -0.1913 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1006 -3.6592 0.0991 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2208 1.3803 -0.8919 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3717 1.2209 1.3724 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7426 0.5039 1.3343 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5661 2.6311 -0.2714 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3027 -0.6473 -0.1002 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2496 3.6489 -0.2643 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9796 -2.1151 0.1645 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2232 3.2035 0.1739 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5447 1.3001 0.3622 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3371 2.6486 -0.2802 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9761 -2.6542 -0.8613 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2503 -2.9726 0.1489 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9658 1.3814 0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5856 1.0705 -2.2526 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1309 1.7463 2.7909 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0667 4.2377 -1.6691 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4982 4.7299 0.7875 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7574 -4.1496 -0.6656 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9044 -4.4503 0.2872 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1306 0.6275 -0.0761 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1795 -1.7209 0.1421 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8108 -3.0116 0.4621 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8233 -3.9485 0.4235 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3336 -2.3653 -0.1927 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7342 -2.0066 -0.5577 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2755 1.6383 -1.0587 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6199 0.4708 1.1295 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6590 -0.4000 1.9485 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5224 1.1249 1.7966 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4251 3.4036 -1.0365 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2159 3.0665 0.4985 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0655 -0.2806 0.5992 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7583 -0.5886 -1.0984 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5358 -2.2222 1.1626 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0108 0.6467 -0.3147 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4023 1.0329 1.4109 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0122 -2.1393 -0.7857 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3652 -2.4836 -1.8733 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7772 -2.8201 -0.8018 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9287 -2.6700 0.9543 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5210 0.8290 -2.1549 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6741 1.9303 -2.9254 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0805 0.2227 -2.7390 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8753 2.5029 3.0627 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1448 2.2126 2.8816 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1851 0.9335 3.5227 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2591 4.9752 -1.7018 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8265 3.4574 -2.4013 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9796 4.7411 -2.0089 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6782 5.4534 0.8309 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4173 5.2870 0.5715 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6042 4.2966 1.7893 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1077 -4.5370 -1.4569 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2709 -4.3597 0.2942 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4691 -4.6682 1.2696 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8111 -5.0553 0.1865 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2674 3.3927 -0.8322 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2635 -1.1345 0.4375 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6291 -4.9893 0.6594 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9288 -2.2868 -1.5971 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9067 -0.9313 -0.4481 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4447 -2.5320 0.0879 H 0 0 0 0 0 0 0 0 0 0 0 0
1 33 1 0 0 0 0
2 29 1 0 0 0 0
2 30 1 0 0 0 0
3 19 2 0 0 0 0
4 12 1 0 0 0 0
4 14 1 0 0 0 0
4 16 1 0 0 0 0
5 13 1 0 0 0 0
5 15 1 0 0 0 0
5 19 1 0 0 0 0
6 17 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 8 1 0 0 0 0
7 21 1 0 0 0 0
7 68 1 0 0 0 0
8 31 2 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
9 69 1 0 0 0 0
10 32 2 0 0 0 0
10 35 1 0 0 0 0
11 34 1 0 0 0 0
11 35 2 0 0 0 0
12 15 1 0 0 0 0
12 25 1 0 0 0 0
12 37 1 0 0 0 0
13 14 1 0 0 0 0
13 26 1 0 0 0 0
13 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 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 21 1 0 0 0 0
17 27 1 0 0 0 0
17 28 1 0 0 0 0
18 22 1 0 0 0 0
18 23 1 0 0 0 0
18 45 1 0 0 0 0
20 24 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
21 24 2 0 0 0 0
22 29 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
23 30 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
24 31 1 0 0 0 0
25 52 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
26 55 1 0 0 0 0
26 56 1 0 0 0 0
26 57 1 0 0 0 0
27 58 1 0 0 0 0
27 59 1 0 0 0 0
27 60 1 0 0 0 0
28 61 1 0 0 0 0
28 62 1 0 0 0 0
28 63 1 0 0 0 0
29 64 1 0 0 0 0
29 65 1 0 0 0 0
30 66 1 0 0 0 0
30 67 1 0 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
34 70 1 0 0 0 0
35 36 1 0 0 0 0
36 71 1 0 0 0 0
36 72 1 0 0 0 0
36 73 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2S,5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazin-1-yl]-[3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone
4.2 InChl
InChI=1S/C25H37FN8O2/c1-15-12-33(16(2)11-32(15)13-18-6-8-36-9-7-18)24(35)34-14-19-21(25(34,4)5)30-31-22(19)29-23-20(26)10-27-17(3)28-23/h10,15-16,18H,6-9,11-14H2,1-5H3,(H2,27,28,29,30,31)/t15-,16+/m1/s1
4.3 InChlKey
DKXZBPBWIGORKP-CVEARBPZSA-N
4.4 Canonical SMILES
CC1CN(C(CN1C(=O)N2CC3=C(C2(C)C)NN=C3NC4=NC(=NC=C4F)C)C)CC5CCOCC5
4.5 lsomeric SMILES
C[C@H]1CN([C@@H](CN1C(=O)N2CC3=C(C2(C)C)NN=C3NC4=NC(=NC=C4F)C)C)CC5CCOCC5
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
