3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
63 68 0 0 0 0 0 0 0999 V2000
-4.5384 -1.8020 -0.5932 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.2600 -3.3990 0.9331 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.2993 -2.6089 2.6718 F 0 0 0 0 0 0 0 0 0 0 0 0
-7.4179 -3.6040 1.1027 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.0197 0.3105 -3.1233 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2818 1.4952 -0.2644 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0243 1.2547 0.6665 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7467 1.4338 -1.5156 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9217 0.3210 1.6277 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0650 3.6526 3.5605 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8487 0.3351 -0.8183 N 0 0 0 0 0 0 0 0 0 0 0 0
7.6116 -3.6275 -0.6194 N 0 0 0 0 0 0 0 0 0 0 0 0
8.3906 -1.4693 -1.3605 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.6483 -0.7057 0.9233 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0506 2.3300 0.5094 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6574 2.0161 1.0728 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3402 2.3532 -0.8514 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0426 1.9757 -0.6505 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3580 1.5507 -2.0914 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1028 1.4323 0.3180 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6663 3.6293 0.9569 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7795 1.9530 -2.4827 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5053 1.8442 -0.1259 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1169 1.1023 -0.1354 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8917 3.6476 2.4131 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7750 -0.0084 0.3337 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8171 0.6545 -1.9598 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9939 -0.4477 1.4194 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9840 -0.5235 -0.2299 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7903 0.1840 -0.9662 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2893 -1.8831 -0.1847 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6028 -1.0343 -0.3228 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9056 0.9580 -0.6660 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4921 -2.2708 -0.7626 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6754 -3.0580 0.3197 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5521 -1.4304 0.6055 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7968 0.4727 0.2776 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9829 -0.1841 -1.3401 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5118 -4.1169 0.0374 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3880 -2.7329 1.3148 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1131 2.9132 1.4032 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5811 1.2814 1.8808 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8666 1.8927 -1.6943 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0247 3.3549 -1.1749 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0953 3.0741 -0.6043 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6515 2.0042 -2.7965 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2567 0.4613 -2.1880 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0477 0.3358 0.3537 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9452 1.7965 1.3392 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6063 3.8374 0.4316 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0031 4.4695 0.7125 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0032 1.5887 -3.4904 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8811 3.0446 -2.4976 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6180 2.9341 -0.0835 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2414 1.4165 0.5578 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3287 1.7800 -0.9524 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1553 -1.2804 2.0884 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0814 1.9131 -1.1494 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7245 -3.1518 0.8239 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6825 1.0384 0.5475 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6544 0.5300 -1.8044 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3899 -4.1821 -0.9481 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4205 -5.1742 0.2427 H 0 0 0 0 0 0 0 0 0 0 0 0
1 32 1 0 0 0 0
2 40 1 0 0 0 0
3 40 1 0 0 0 0
4 40 1 0 0 0 0
5 27 2 0 0 0 0
6 16 1 0 0 0 0
6 17 1 0 0 0 0
6 18 1 0 0 0 0
7 9 1 0 0 0 0
7 15 1 0 0 0 0
7 24 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
8 27 1 0 0 0 0
9 28 2 0 0 0 0
10 25 3 0 0 0 0
11 29 1 0 0 0 0
11 38 2 0 0 0 0
12 34 1 0 0 0 0
12 39 1 0 0 0 0
12 62 1 0 0 0 0
13 34 2 0 0 0 0
13 38 1 0 0 0 0
14 36 2 0 0 0 0
14 37 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 21 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
18 45 1 0 0 0 0
19 22 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 23 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 25 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
24 26 2 0 0 0 0
24 56 1 0 0 0 0
26 28 1 0 0 0 0
26 29 1 0 0 0 0
27 30 1 0 0 0 0
28 57 1 0 0 0 0
29 31 2 0 0 0 0
30 32 2 0 0 0 0
30 33 1 0 0 0 0
31 34 1 0 0 0 0
31 35 1 0 0 0 0
32 36 1 0 0 0 0
33 37 2 0 0 0 0
33 58 1 0 0 0 0
35 39 2 0 0 0 0
35 59 1 0 0 0 0
36 40 1 0 0 0 0
37 60 1 0 0 0 0
38 61 1 0 0 0 0
39 63 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
4.2 InChl
InChI=1S/C26H23F4N9O/c27-20-18(1-7-32-22(20)26(28,29)30)24(40)37-9-3-17(4-10-37)38-13-25(14-38,5-6-31)39-12-16(11-36-39)21-19-2-8-33-23(19)35-15-34-21/h1-2,7-8,11-12,15,17H,3-5,9-10,13-14H2,(H,33,34,35)
4.3 InChlKey
KTBSXLIQKWEBRB-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCC1N2CC(C2)(CC#N)N3C=C(C=N3)C4=C5C=CNC5=NC=N4)C(=O)C6=C(C(=NC=C6)C(F)(F)F)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
