3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 50 0 1 0 0 0 0 0999 V2000
4.7129 1.4229 -3.0405 F 0 0 0 0 0 0 0 0 0 0 0 0
5.7645 3.1718 1.2326 F 0 0 0 0 0 0 0 0 0 0 0 0
1.3586 0.3157 1.7980 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8698 -0.4620 -0.1016 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2590 -1.4562 0.6223 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0382 -2.5812 -0.1202 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7207 -0.8284 -1.5311 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.8178 0.2656 -1.0696 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.7891 2.3924 1.3753 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1495 -1.0950 0.6274 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4814 -0.4203 -0.7014 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1881 -0.7163 1.6804 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8992 -0.7566 -1.1619 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6014 -1.0598 1.2141 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2153 -0.6714 1.0751 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6784 -1.2393 0.9274 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3440 -2.5124 0.4240 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2072 -0.2230 -0.4401 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2317 0.0132 0.2787 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1835 -3.1617 -0.2579 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9264 0.6281 0.3741 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7546 1.0358 1.0701 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2177 0.1439 -1.1100 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7264 1.2971 -1.7072 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2633 2.1892 0.4730 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2400 0.8375 0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2492 2.3198 -0.9157 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0125 -0.5438 -1.7838 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0940 1.6947 0.7614 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1986 -2.1835 0.5083 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3839 0.6691 -0.5991 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2331 -0.7213 -1.4769 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1448 0.3602 1.8940 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9767 -1.2317 2.6253 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1181 -0.1646 -2.0592 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9657 -1.8161 -1.4386 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7192 -2.1487 1.1441 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3044 -0.7137 1.9803 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7743 -1.1638 2.0178 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6665 -3.1614 1.2441 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1767 -2.3744 -0.2700 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3199 -4.0998 -0.8141 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4934 1.1206 1.2374 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7717 0.9490 2.1530 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8118 -0.6376 -1.7461 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6449 3.2178 -1.3806 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4505 -1.0164 -2.6543 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
2 25 1 0 0 0 0
3 15 2 0 0 0 0
4 13 1 0 0 0 0
4 14 1 0 0 0 0
4 18 1 0 0 0 0
5 6 1 0 0 0 0
5 15 1 0 0 0 0
5 16 1 0 0 0 0
6 20 2 0 0 0 0
7 18 2 0 0 0 0
7 28 1 0 0 0 0
8 26 1 0 0 0 0
8 28 2 0 0 0 0
9 29 3 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 15 1 0 0 0 0
10 30 1 0 0 0 0
11 13 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 14 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
16 17 1 0 0 0 0
16 19 1 0 0 0 0
16 39 1 0 0 0 0
17 20 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 21 1 0 0 0 0
19 22 2 0 0 0 0
19 23 1 0 0 0 0
20 42 1 0 0 0 0
21 26 2 0 0 0 0
21 43 1 0 0 0 0
22 25 1 0 0 0 0
22 44 1 0 0 0 0
23 24 2 0 0 0 0
23 45 1 0 0 0 0
24 27 1 0 0 0 0
25 27 2 0 0 0 0
26 29 1 0 0 0 0
27 46 1 0 0 0 0
28 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyrimidine-4-carbonitrile
4.2 InChl
InChI=1S/C20H18F2N6O/c21-15-7-14(8-16(22)9-15)18-1-4-26-28(18)20(29)13-2-5-27(6-3-13)19-10-17(11-23)24-12-25-19/h4,7-10,12-13,18H,1-3,5-6H2/t18-/m0/s1
4.3 InChlKey
SJVGFKBLUYAEOK-SFHVURJKSA-N
4.4 Canonical SMILES
C1CN(CCC1C(=O)N2C(CC=N2)C3=CC(=CC(=C3)F)F)C4=NC=NC(=C4)C#N
4.5 lsomeric SMILES
C1CN(CCC1C(=O)N2[C@@H](CC=N2)C3=CC(=CC(=C3)F)F)C4=NC=NC(=C4)C#N
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
