3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 52 0 1 0 0 0 0 0999 V2000
-9.4923 0.6626 -0.0549 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-7.3429 1.8857 0.6153 F 0 0 0 0 0 0 0 0 0 0 0 0
-7.4264 1.1973 -1.4731 F 0 0 0 0 0 0 0 0 0 0 0 0
7.2466 0.4963 0.8370 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0501 -2.7103 0.6920 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0821 -0.3346 0.1777 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7860 -0.7885 -0.3894 N 0 0 3 0 0 0 0 0 0 0 0 0
2.9566 -2.2336 -0.3131 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1210 1.8272 1.0650 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4920 3.1168 0.9928 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5212 -0.5230 -0.0151 N 0 0 0 0 0 0 0 0 0 0 0 0
7.0994 -0.6812 0.0506 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8563 -0.3128 -1.4046 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8125 -1.3999 0.4571 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3709 0.0501 -1.4322 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4307 -0.9714 -0.2145 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6402 0.1358 0.0482 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2752 -0.0653 0.2207 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1781 1.4726 0.1454 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7499 -1.3494 0.1265 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6249 -2.3901 -0.1397 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9136 2.6095 -0.5786 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6711 -1.5928 0.3023 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7511 3.5896 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9361 -0.4747 0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6582 -1.5966 0.4407 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6073 0.6944 -0.3247 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0514 -1.5495 0.4889 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0005 0.7415 -0.2765 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7225 -0.3805 0.1303 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7431 0.8749 -0.1949 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9916 -1.2990 0.1864 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0344 -1.1837 -2.0466 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4774 0.5178 -1.7525 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8784 -2.4689 0.2266 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5800 -1.2666 1.5189 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2772 1.1183 -1.2371 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9392 -0.1646 -2.4158 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3514 0.2178 1.7628 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6489 0.7886 0.4660 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2824 -3.4164 -0.2308 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2182 2.7186 -1.3984 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5569 1.2441 1.7689 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8527 4.6284 -0.2925 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1035 0.3338 -0.3674 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2114 -2.5361 0.7330 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0557 1.5756 -0.6427 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6099 -2.4260 0.8066 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4485 1.6840 -0.5677 H 0 0 0 0 0 0 0 0 0 0 0 0
1 31 1 0 0 0 0
2 31 1 0 0 0 0
3 31 1 0 0 0 0
4 12 1 0 0 0 0
4 39 1 0 0 0 0
5 23 2 0 0 0 0
6 30 1 0 0 0 0
6 31 1 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
7 16 1 0 0 0 0
8 16 1 0 0 0 0
8 21 2 0 0 0 0
9 10 1 0 0 0 0
9 19 1 0 0 0 0
9 43 1 0 0 0 0
10 24 2 0 0 0 0
11 23 1 0 0 0 0
11 25 1 0 0 0 0
11 45 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 32 1 0 0 0 0
13 15 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
18 20 2 0 0 0 0
18 40 1 0 0 0 0
19 22 2 0 0 0 0
20 21 1 0 0 0 0
20 23 1 0 0 0 0
21 41 1 0 0 0 0
22 24 1 0 0 0 0
22 42 1 0 0 0 0
24 44 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
26 28 1 0 0 0 0
26 46 1 0 0 0 0
27 29 2 0 0 0 0
27 47 1 0 0 0 0
28 30 2 0 0 0 0
28 48 1 0 0 0 0
29 30 1 0 0 0 0
29 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide
4.2 InChl
InChI=1S/C20H18ClF2N5O3/c21-20(22,23)31-15-3-1-13(2-4-15)26-19(30)12-9-16(17-5-7-25-27-17)18(24-10-12)28-8-6-14(29)11-28/h1-5,7,9-10,14,29H,6,8,11H2,(H,25,27)(H,26,30)/t14-/m1/s1
4.3 InChlKey
VOVZXURTCKPRDQ-CQSZACIVSA-N
4.4 Canonical SMILES
C1CN(CC1O)C2=C(C=C(C=N2)C(=O)NC3=CC=C(C=C3)OC(F)(F)Cl)C4=CC=NN4
4.5 lsomeric SMILES
C1CN(C[C@@H]1O)C2=C(C=C(C=N2)C(=O)NC3=CC=C(C=C3)OC(F)(F)Cl)C4=CC=NN4
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
