3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
63 65 0 1 0 0 0 0 0999 V2000
1.3962 -0.3153 -3.5739 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.0138 -3.6044 1.1812 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.7264 -2.4367 0.8989 F 0 0 0 0 0 0 0 0 0 0 0 0
5.4389 1.5219 -1.4445 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4336 -4.9380 1.5698 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9650 -2.6675 0.6170 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4591 -0.4271 -0.7260 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7164 0.0977 -0.0179 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8287 -0.8170 -0.4438 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5540 2.4991 1.0632 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6171 1.8497 0.5502 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2807 1.5480 0.4783 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6186 -3.7429 0.1809 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0124 4.1754 0.6022 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1120 -0.2551 0.0882 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8169 1.1751 0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6701 -0.1531 -0.4117 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1614 1.3076 0.2796 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4500 -0.8100 -0.8071 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7043 -0.6254 -1.2738 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3331 -1.3798 1.1026 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8678 2.2339 0.2207 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4791 1.0535 1.5733 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9884 1.1317 1.2335 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0132 -1.9470 -0.1276 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7053 -0.3056 -1.8732 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1687 -2.5794 -0.5138 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2597 2.8571 0.7236 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2495 3.5511 0.0661 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8315 1.7752 2.8708 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4763 -0.9381 -2.2595 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9134 -2.0751 -1.5798 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2576 4.4883 0.2713 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7020 0.7660 -0.5768 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2934 -2.8500 2.6222 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9448 0.8360 -2.5953 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6384 0.6360 0.4533 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7632 2.1313 0.6409 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7813 -0.8052 -1.1908 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5518 0.1826 -1.9979 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2427 -1.5305 -1.6838 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9149 -1.1117 2.0792 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4024 -1.5754 1.2356 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8575 -2.3135 0.7825 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7270 -0.0070 1.7076 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4117 0.6602 2.0385 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7960 0.5663 0.3139 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0439 0.5775 -2.4120 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2231 3.2544 1.1557 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2485 3.8645 -0.2099 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8845 1.6094 3.1250 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2224 1.4046 3.7018 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6874 2.8579 2.7946 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8290 -2.5738 -1.8899 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5125 2.5367 0.4562 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1439 -4.3112 0.5738 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4619 5.5488 0.1692 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4948 -3.4919 2.9986 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9136 -1.8614 2.3609 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0768 -2.7535 3.3774 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6179 0.0294 -2.2893 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1182 0.4441 -3.1957 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5075 1.5535 -3.1983 H 0 0 0 0 0 0 0 0 0 0 0 0
1 31 1 0 0 0 0
2 5 2 0 0 0 0
2 6 2 0 0 0 0
2 13 1 0 0 0 0
2 35 1 0 0 0 0
3 25 1 0 0 0 0
4 34 1 0 0 0 0
4 36 1 0 0 0 0
7 34 2 0 0 0 0
8 9 1 0 0 0 0
8 15 1 0 0 0 0
8 18 1 0 0 0 0
9 17 2 0 0 0 0
10 24 1 0 0 0 0
10 28 1 0 0 0 0
10 49 1 0 0 0 0
11 22 2 0 0 0 0
11 28 1 0 0 0 0
12 23 1 0 0 0 0
12 34 1 0 0 0 0
12 55 1 0 0 0 0
13 27 1 0 0 0 0
13 56 1 0 0 0 0
14 28 2 0 0 0 0
14 33 1 0 0 0 0
15 20 1 0 0 0 0
15 21 1 0 0 0 0
15 37 1 0 0 0 0
16 17 1 0 0 0 0
16 18 2 0 0 0 0
16 22 1 0 0 0 0
17 19 1 0 0 0 0
18 38 1 0 0 0 0
19 25 2 0 0 0 0
19 26 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
22 29 1 0 0 0 0
23 24 1 0 0 0 0
23 30 1 0 0 0 0
23 45 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
25 27 1 0 0 0 0
26 31 2 0 0 0 0
26 48 1 0 0 0 0
27 32 2 0 0 0 0
29 33 2 0 0 0 0
29 50 1 0 0 0 0
30 51 1 0 0 0 0
30 52 1 0 0 0 0
30 53 1 0 0 0 0
31 32 1 0 0 0 0
32 54 1 0 0 0 0
33 57 1 0 0 0 0
35 58 1 0 0 0 0
35 59 1 0 0 0 0
35 60 1 0 0 0 0
36 61 1 0 0 0 0
36 62 1 0 0 0 0
36 63 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl N-[(2S)-1-[[4-[3-[5-chloro-2-fluoro-3-(methanesulfonamido)phenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate
4.2 InChl
InChI=1S/C22H27ClFN7O4S/c1-12(2)31-11-16(17-6-7-25-21(28-17)26-10-13(3)27-22(32)35-4)20(29-31)15-8-14(23)9-18(19(15)24)30-36(5,33)34/h6-9,11-13,30H,10H2,1-5H3,(H,27,32)(H,25,26,28)/t13-/m0/s1
4.3 InChlKey
CMJCXYNUCSMDBY-ZDUSSCGKSA-N
4.4 Canonical SMILES
CC(C)N1C=C(C(=N1)C2=C(C(=CC(=C2)Cl)NS(=O)(=O)C)F)C3=NC(=NC=C3)NCC(C)NC(=O)OC
4.5 lsomeric SMILES
C[C@@H](CNC1=NC=CC(=N1)C2=CN(N=C2C3=C(C(=CC(=C3)Cl)NS(=O)(=O)C)F)C(C)C)NC(=O)OC
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
