3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 57 0 1 0 0 0 0 0999 V2000
-3.2575 2.7918 -0.2309 S 0 0 0 0 0 0 0 0 0 0 0 0
0.1555 -4.1148 -1.0278 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.5069 -0.7866 -2.0910 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.5031 0.8876 1.8881 F 0 0 0 0 0 0 0 0 0 0 0 0
1.1486 3.7620 -0.1600 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2178 -1.2001 0.1017 N 0 0 3 0 0 0 0 0 0 0 0 0
-0.6533 -3.0099 1.3402 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9060 0.5238 0.0727 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0896 1.8547 0.0317 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5027 1.4369 -0.0125 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2730 1.1418 -0.0849 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4405 4.7782 -0.2705 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7671 -3.0745 0.9735 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8812 -3.0513 -0.5556 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5032 -1.9406 1.6972 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3053 -3.2411 -1.0756 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9957 -1.8776 1.3784 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1332 -1.9592 -1.1480 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5949 0.1479 0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8704 1.3138 0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8425 2.3318 -0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0634 -0.3404 0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7222 2.6140 -0.0954 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7511 2.4197 -0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6713 3.4439 -0.2117 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5845 1.2164 -0.1303 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4789 0.0833 -0.1022 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4040 -0.8892 -1.0995 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4180 -0.0387 0.9219 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2681 -1.9840 -1.0724 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2822 -1.1336 0.9490 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2070 -2.1062 -0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1494 -4.0371 1.3361 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4302 -2.1463 -0.9792 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4014 -2.1043 2.7788 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0225 -0.9785 1.4902 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2489 -3.6594 -2.0890 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8229 -4.0052 -0.4833 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4936 -1.3124 2.1773 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4572 -2.8714 1.3897 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1474 -2.2180 -1.4750 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7051 -1.3176 -1.9293 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7531 -3.1195 2.3486 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1517 -3.7906 0.9147 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7106 3.4033 -0.0412 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2155 -0.7600 -0.8772 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9387 0.2430 0.4185 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8911 -1.1323 0.8523 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9958 0.5556 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5048 5.1714 -0.2599 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2022 5.4464 -0.3280 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2092 -2.7413 -1.8485 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0132 -1.2285 1.7465 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8795 -2.9587 -0.0268 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
1 26 1 0 0 0 0
2 14 1 0 0 0 0
3 28 1 0 0 0 0
4 29 1 0 0 0 0
5 23 2 0 0 0 0
6 17 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
7 13 1 0 0 0 0
7 43 1 0 0 0 0
7 44 1 0 0 0 0
8 9 1 0 0 0 0
8 19 1 0 0 0 0
8 22 1 0 0 0 0
9 21 2 0 0 0 0
10 20 1 0 0 0 0
10 23 1 0 0 0 0
10 49 1 0 0 0 0
11 24 1 0 0 0 0
11 26 2 0 0 0 0
12 25 1 0 0 0 0
12 50 1 0 0 0 0
12 51 1 0 0 0 0
13 14 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
15 17 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 18 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
21 45 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
26 27 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
28 30 1 0 0 0 0
29 31 2 0 0 0 0
30 32 2 0 0 0 0
30 52 1 0 0 0 0
31 32 1 0 0 0 0
31 53 1 0 0 0 0
32 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-amino-N-[5-[(4R,5R)-4-amino-5-fluoroazepan-1-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
4.2 InChl
InChI=1S/C20H22F3N7OS/c1-29-20(30-7-5-10(21)13(24)6-8-30)14(9-26-29)27-18(31)16-17(25)32-19(28-16)15-11(22)3-2-4-12(15)23/h2-4,9-10,13H,5-8,24-25H2,1H3,(H,27,31)/t10-,13-/m1/s1
4.3 InChlKey
NHXVGMQFCYBLTL-ZWNOBZJWSA-N
4.4 Canonical SMILES
CN1C(=C(C=N1)NC(=O)C2=C(SC(=N2)C3=C(C=CC=C3F)F)N)N4CCC(C(CC4)F)N
4.5 lsomeric SMILES
CN1C(=C(C=N1)NC(=O)C2=C(SC(=N2)C3=C(C=CC=C3F)F)N)N4CC[C@H]([C@@H](CC4)F)N
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
