3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 55 0 1 0 0 0 0 0999 V2000
-0.2288 0.5479 3.3599 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.7035 -2.0785 0.1591 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.3666 -2.2121 -1.6771 F 0 0 0 0 0 0 0 0 0 0 0 0
1.7062 0.0896 1.1020 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5513 -3.4131 -0.4082 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4930 -1.9174 1.3738 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9479 -1.2313 0.1983 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2328 -2.3759 -0.4459 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3190 -1.0413 -1.0713 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4927 0.7974 0.4103 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1654 3.0603 -0.3512 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7005 0.9709 0.0166 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1667 1.0609 0.1629 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2424 2.1133 -0.8617 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7259 2.4448 0.6467 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7900 3.4809 -0.3552 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2717 3.5592 -0.2372 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1521 -0.3820 -0.5131 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8993 -1.0148 -1.7056 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4463 -0.4039 0.9028 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5894 -2.2379 -1.6083 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4823 -1.0137 1.5225 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5491 -0.2596 1.8694 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1661 -1.0640 -0.2936 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8245 -0.7754 1.6395 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1095 -1.5795 -0.5237 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1048 -1.4353 0.4430 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2601 0.3787 -0.8511 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9777 1.2284 -1.9012 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9431 2.5722 -1.5892 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4306 2.1310 0.5868 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1219 1.1086 1.0208 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7249 0.8978 -0.8295 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9044 1.9863 -1.8986 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3388 2.0802 -0.8853 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0568 2.5959 1.6826 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6313 2.5048 0.6732 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1469 4.2615 -1.0365 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2451 3.6777 0.6232 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9842 4.5322 0.1768 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8214 3.4900 -1.2350 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3020 -0.6472 -2.5272 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6501 -3.0343 -2.3360 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6485 -0.8922 2.2184 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0833 -1.8776 1.8192 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1117 -0.1206 1.5012 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9294 -1.2076 -1.0521 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5910 -0.6557 2.4008 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2084 -1.3477 -2.0463 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7924 0.8758 -2.9077 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7284 3.3161 -2.3491 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6123 2.4946 1.5907 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 5 2 0 0 0 0
2 6 2 0 0 0 0
2 9 1 0 0 0 0
2 27 1 0 0 0 0
3 26 1 0 0 0 0
4 13 1 0 0 0 0
4 20 1 0 0 0 0
7 8 1 0 0 0 0
7 18 1 0 0 0 0
7 22 1 0 0 0 0
8 21 2 0 0 0 0
9 28 1 0 0 0 0
9 49 1 0 0 0 0
10 28 2 0 0 0 0
10 31 1 0 0 0 0
11 30 1 0 0 0 0
11 31 2 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 18 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
14 16 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 17 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 17 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 19 2 0 0 0 0
19 21 1 0 0 0 0
19 42 1 0 0 0 0
20 23 1 0 0 0 0
20 24 2 0 0 0 0
21 43 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
23 25 2 0 0 0 0
24 26 1 0 0 0 0
24 47 1 0 0 0 0
25 27 1 0 0 0 0
25 48 1 0 0 0 0
26 27 2 0 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
29 50 1 0 0 0 0
30 51 1 0 0 0 0
31 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-chloro-2-fluoro-4-[(1S,2R)-2-(2-methylpyrazol-3-yl)cyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide
4.2 InChl
InChI=1S/C20H21ClFN5O3S/c1-27-16(6-9-25-27)13-4-2-3-5-17(13)30-18-11-15(22)19(10-14(18)21)31(28,29)26-20-7-8-23-12-24-20/h6-13,17H,2-5H2,1H3,(H,23,24,26)/t13-,17+/m1/s1
4.3 InChlKey
OJKONCJPCULNOW-DYVFJYSZSA-N
4.4 Canonical SMILES
CN1C(=CC=N1)C2CCCCC2OC3=CC(=C(C=C3Cl)S(=O)(=O)NC4=NC=NC=C4)F
4.5 lsomeric SMILES
CN1C(=CC=N1)[C@H]2CCCC[C@@H]2OC3=CC(=C(C=C3Cl)S(=O)(=O)NC4=NC=NC=C4)F
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
