3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
70 74 0 0 0 0 0 0 0999 V2000
-3.3110 2.1236 -0.2892 S 0 0 0 0 0 0 0 0 0 0 0 0
2.6715 2.6346 1.6920 S 0 0 0 0 0 0 0 0 0 0 0 0
1.6834 2.4984 -1.1504 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.6536 -0.5051 1.3203 F 0 0 0 0 0 0 0 0 0 0 0 0
5.0443 -2.1839 -0.5534 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1950 2.6359 0.7488 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3869 2.6689 -1.6371 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.4594 -1.0731 0.0951 O 0 5 0 0 0 0 0 0 0 0 0 0
-7.9695 -1.1216 1.7067 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5784 0.0837 -0.1761 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7055 1.2237 0.6918 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5800 0.1001 0.8560 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3623 -2.1532 0.1464 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1244 -1.5606 0.9200 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0097 -2.2803 0.9652 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.2876 -0.9077 0.5120 N 0 3 0 0 0 0 0 0 0 0 0 0
9.3936 0.1803 -0.8040 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3953 1.1065 -1.4884 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7131 -1.1230 -0.4046 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1723 1.3567 -0.6087 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4852 -0.8725 0.4696 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2226 0.0904 0.1735 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4920 -1.0624 -0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1622 -0.9987 0.3328 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3975 1.1597 1.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5945 0.3707 -0.3919 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6580 2.2650 0.2552 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9832 2.4902 1.1246 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0030 0.1630 -0.8562 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0114 -2.3289 -1.9753 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0079 -2.4191 0.4037 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6204 2.3273 -0.6750 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3751 2.3153 1.6202 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7001 2.4399 -0.2402 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0544 2.4280 2.0549 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9795 -0.2725 0.0396 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3373 0.4065 -2.1885 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4424 -3.6769 0.1214 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2903 -0.4646 -0.3967 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8727 -3.5547 0.4985 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6482 0.2143 -2.6247 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6247 -0.2212 -1.7288 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9978 -4.5028 0.4653 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8073 0.6715 0.0849 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2312 -0.0284 -1.4787 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8775 2.0597 -1.7319 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0759 0.6554 -2.4365 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4100 -1.6653 -1.3091 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4233 -1.7628 0.1311 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4516 1.9442 -1.1915 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4536 1.9503 0.2701 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8018 -0.4575 1.4354 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0159 -1.8351 0.6919 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9069 -2.9256 -0.2346 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8808 -0.0618 -1.1001 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4162 -0.0622 0.5966 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4536 -3.2961 -2.2290 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5990 -1.5394 -2.4541 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9818 -2.3059 -2.3456 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8167 2.2823 -1.7424 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1672 2.2610 2.3616 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1468 2.4633 3.1228 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5869 0.7242 -2.9068 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9178 -4.5529 -0.2970 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9072 0.3990 -3.6632 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6349 -0.3608 -2.1052 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8435 -1.8365 1.3295 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3695 -4.6981 1.4763 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8232 -4.1048 -0.1339 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6952 -5.4593 0.0272 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 2 0 0 0 0
1 7 2 0 0 0 0
1 26 1 0 0 0 0
1 27 1 0 0 0 0
2 25 1 0 0 0 0
2 28 1 0 0 0 0
3 34 1 0 0 0 0
4 36 1 0 0 0 0
5 23 1 0 0 0 0
5 30 1 0 0 0 0
8 16 1 0 0 0 0
9 16 2 0 0 0 0
10 20 1 0 0 0 0
10 21 1 0 0 0 0
10 22 1 0 0 0 0
11 22 2 0 0 0 0
11 25 1 0 0 0 0
12 24 1 0 0 0 0
12 25 2 0 0 0 0
13 24 1 0 0 0 0
13 31 1 0 0 0 0
13 54 1 0 0 0 0
14 15 1 0 0 0 0
14 31 2 0 0 0 0
15 40 1 0 0 0 0
15 67 1 0 0 0 0
16 39 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 20 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 21 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
26 29 1 0 0 0 0
26 55 1 0 0 0 0
26 56 1 0 0 0 0
27 32 2 0 0 0 0
27 33 1 0 0 0 0
28 34 2 0 0 0 0
28 35 1 0 0 0 0
29 36 2 0 0 0 0
29 37 1 0 0 0 0
30 57 1 0 0 0 0
30 58 1 0 0 0 0
30 59 1 0 0 0 0
31 38 1 0 0 0 0
32 34 1 0 0 0 0
32 60 1 0 0 0 0
33 35 2 0 0 0 0
33 61 1 0 0 0 0
35 62 1 0 0 0 0
36 39 1 0 0 0 0
37 41 2 0 0 0 0
37 63 1 0 0 0 0
38 40 2 0 0 0 0
38 64 1 0 0 0 0
39 42 2 0 0 0 0
40 43 1 0 0 0 0
41 42 1 0 0 0 0
41 65 1 0 0 0 0
42 66 1 0 0 0 0
43 68 1 0 0 0 0
43 69 1 0 0 0 0
43 70 1 0 0 0 0
M CHG 2 8 -1 16 1
4. 国际命名与标识
4.1 IUPAC Name
2-[2-fluoro-4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-piperidin-1-ylpyrimidin-4-amine
4.2 InChl
InChI=1S/C27H27F2N7O5S2/c1-16-13-22(34-33-16)30-25-24(41-2)26(35-11-4-3-5-12-35)32-27(31-25)42-21-10-9-18(14-19(21)28)43(39,40)15-17-7-6-8-20(23(17)29)36(37)38/h6-10,13-14H,3-5,11-12,15H2,1-2H3,(H2,30,31,32,33,34)
4.3 InChlKey
UPZNTUYHCRQOIQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=NN1)NC2=C(C(=NC(=N2)SC3=C(C=C(C=C3)S(=O)(=O)CC4=C(C(=CC=C4)[N+](=O)[O-])F)F)N5CCCCC5)OC
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
