3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 44 0 0 0 0 0 0 0999 V2000
-7.8770 0.1364 0.6822 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.0026 0.9614 0.7727 F 0 0 0 0 0 0 0 0 0 0 0 0
1.0733 -3.7186 0.0010 F 0 0 0 0 0 0 0 0 0 0 0 0
2.4177 -1.3904 0.5856 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4646 2.0762 -0.0485 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7564 0.9376 -2.0498 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0864 -1.3441 -0.2071 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6766 0.9410 -0.5216 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9385 1.6628 -0.1098 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2988 3.1830 -0.8211 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0037 0.4091 0.2234 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3095 0.9641 1.4943 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7398 1.1246 -0.7164 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1821 -0.6260 -0.2513 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2107 1.9878 1.2957 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7691 0.5352 2.7999 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1612 -0.8627 -1.6247 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0499 -1.3787 0.3887 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9474 -0.0706 -2.4506 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6909 -1.3556 -0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3622 -0.1812 0.4888 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3984 -2.5649 0.0966 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0185 -0.1696 0.2908 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9823 -2.5533 -0.1013 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0464 -0.3139 -0.1765 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3334 -0.6451 0.2076 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2442 0.3916 0.2228 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6557 1.8639 -0.4670 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6947 2.6621 1.9885 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0903 2.7413 -0.4814 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2435 1.0736 3.6270 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6922 0.7234 2.8524 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9411 -0.5344 2.9578 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5553 -1.6536 -2.0551 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9452 -0.2428 -3.5238 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5190 0.7841 0.4036 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4928 -3.4849 -0.3312 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4784 -2.2597 -0.4095 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6114 -1.6562 0.4822 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9988 3.9115 -0.7951 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3468 3.3836 -1.0951 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
2 21 1 0 0 0 0
3 22 1 0 0 0 0
4 14 1 0 0 0 0
4 18 1 0 0 0 0
5 13 1 0 0 0 0
5 15 1 0 0 0 0
5 30 1 0 0 0 0
6 13 2 0 0 0 0
6 19 1 0 0 0 0
7 20 1 0 0 0 0
7 25 1 0 0 0 0
7 38 1 0 0 0 0
8 25 1 0 0 0 0
8 28 2 0 0 0 0
9 27 2 0 0 0 0
9 28 1 0 0 0 0
10 28 1 0 0 0 0
10 40 1 0 0 0 0
10 41 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 14 2 0 0 0 0
12 15 2 0 0 0 0
12 16 1 0 0 0 0
14 17 1 0 0 0 0
15 29 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
17 19 2 0 0 0 0
17 34 1 0 0 0 0
18 21 2 0 0 0 0
18 22 1 0 0 0 0
19 35 1 0 0 0 0
20 23 2 0 0 0 0
20 24 1 0 0 0 0
21 23 1 0 0 0 0
22 24 2 0 0 0 0
23 36 1 0 0 0 0
24 37 1 0 0 0 0
25 26 2 0 0 0 0
26 27 1 0 0 0 0
26 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-chloro-4-N-[3,5-difluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]pyrimidine-2,4-diamine
4.2 InChl
InChI=1S/C18H13ClF2N6O/c1-8-7-24-17-15(8)12(2-3-23-17)28-16-10(20)4-9(5-11(16)21)25-14-6-13(19)26-18(22)27-14/h2-7H,1H3,(H,23,24)(H3,22,25,26,27)
4.3 InChlKey
NRSGWEVTVGZDFC-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CNC2=NC=CC(=C12)OC3=C(C=C(C=C3F)NC4=CC(=NC(=N4)N)Cl)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
