3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
76 78 0 1 0 0 0 0 0999 V2000
5.7187 0.0063 -1.8035 F 0 0 0 0 0 0 0 0 0 0 0 0
5.5351 4.6850 -1.1722 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.3709 -2.6620 1.6267 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4101 -1.9258 1.6516 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5200 -1.2300 -1.0162 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6813 1.3410 0.0275 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0780 -2.0075 -0.6079 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6823 -1.1802 -2.2620 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6106 -0.5816 1.1124 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6905 0.4350 2.2527 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8935 -0.5281 0.2713 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7869 1.8545 1.6931 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2930 0.8771 -0.1097 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8268 -2.8027 0.6478 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9069 -1.0860 -0.6470 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8029 1.9961 0.5880 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3838 0.3875 -0.8297 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5811 3.7425 0.7897 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1126 -4.2692 1.0027 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2261 2.6798 -0.1364 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7593 -1.9867 -1.5749 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2169 -1.5369 0.8024 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2212 1.0635 -1.1454 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3317 -2.4796 0.6361 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2231 3.2807 0.2109 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4202 -5.2388 0.0394 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5100 -1.6757 -0.2110 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6922 3.3346 2.2694 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0888 3.8595 0.4251 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2447 5.1168 0.5918 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3858 -1.6362 -1.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9753 -0.9450 -2.2372 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6386 2.3449 -1.5036 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1378 3.4533 -0.8273 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6501 -6.6858 0.4474 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7605 -0.2786 0.4872 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8084 0.3646 2.9012 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5668 0.2270 2.8816 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7333 -0.9653 0.8282 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7661 -1.1155 -0.6453 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8088 2.1528 1.2949 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0318 2.5390 2.5141 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2993 -2.2987 1.9826 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2649 -2.6359 -0.3423 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4589 0.4307 -0.6081 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2697 0.6897 -1.8790 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1949 -4.4514 0.9903 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7648 -4.4800 2.0230 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3034 2.6585 0.0759 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1164 3.0001 -1.1812 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6892 1.3344 -0.2023 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6830 -1.6830 -2.6252 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4402 -3.0341 -1.5122 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8205 -1.9444 -1.3032 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6517 -0.9600 1.5432 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9781 -2.5966 0.9525 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2807 -1.4085 1.0351 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8377 4.1564 0.7275 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3402 -5.0580 0.0158 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7983 -5.0833 -0.9777 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6609 -1.9729 0.8162 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1643 2.3976 2.4776 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2621 4.1024 2.9227 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7403 3.2005 2.5596 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9557 4.0800 -0.6401 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6132 4.6706 0.9893 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5305 2.9458 0.6547 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7798 5.8802 1.2254 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3103 5.0767 0.8438 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1602 5.4488 -0.4490 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6098 -1.9023 -1.3490 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5549 -0.5705 -3.0700 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3544 2.4773 -2.3093 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1544 -7.3615 -0.2567 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7181 -6.9261 0.4541 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2471 -6.8809 1.4463 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 34 1 0 0 0 0
3 24 2 0 0 0 0
4 9 1 0 0 0 0
4 14 1 0 0 0 0
4 43 1 0 0 0 0
5 15 1 0 0 0 0
5 27 1 0 0 0 0
5 32 1 0 0 0 0
6 17 1 0 0 0 0
6 20 1 0 0 0 0
6 51 1 0 0 0 0
7 24 1 0 0 0 0
7 31 1 0 0 0 0
7 71 1 0 0 0 0
8 31 1 0 0 0 0
8 32 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 36 1 0 0 0 0
10 12 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 13 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 16 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 16 2 0 0 0 0
13 23 1 0 0 0 0
14 19 1 0 0 0 0
14 24 1 0 0 0 0
14 44 1 0 0 0 0
15 17 1 0 0 0 0
15 21 1 0 0 0 0
15 22 1 0 0 0 0
16 25 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 20 1 0 0 0 0
18 28 1 0 0 0 0
18 29 1 0 0 0 0
18 30 1 0 0 0 0
19 26 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
23 33 2 0 0 0 0
25 34 2 0 0 0 0
25 58 1 0 0 0 0
26 35 1 0 0 0 0
26 59 1 0 0 0 0
26 60 1 0 0 0 0
27 31 2 0 0 0 0
27 61 1 0 0 0 0
28 62 1 0 0 0 0
28 63 1 0 0 0 0
28 64 1 0 0 0 0
29 65 1 0 0 0 0
29 66 1 0 0 0 0
29 67 1 0 0 0 0
30 68 1 0 0 0 0
30 69 1 0 0 0 0
30 70 1 0 0 0 0
32 72 1 0 0 0 0
33 34 1 0 0 0 0
33 73 1 0 0 0 0
35 74 1 0 0 0 0
35 75 1 0 0 0 0
35 76 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-[[(2S)-6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]amino]-N-[1-[1-(2,2-dimethylpropylamino)-2-methylpropan-2-yl]imidazol-4-yl]pentanamide
4.2 InChl
InChI=1S/C27H41F2N5O/c1-7-8-23(32-20-10-9-18-11-19(28)12-22(29)21(18)13-20)25(35)33-24-14-34(17-31-24)27(5,6)16-30-15-26(2,3)4/h11-12,14,17,20,23,30,32H,7-10,13,15-16H2,1-6H3,(H,33,35)/t20-,23-/m0/s1
4.3 InChlKey
VFCRKLWBYMDAED-REWPJTCUSA-N
4.4 Canonical SMILES
CCCC(C(=O)NC1=CN(C=N1)C(C)(C)CNCC(C)(C)C)NC2CCC3=C(C2)C(=CC(=C3)F)F
4.5 lsomeric SMILES
CCC[C@@H](C(=O)NC1=CN(C=N1)C(C)(C)CNCC(C)(C)C)N[C@H]2CCC3=C(C2)C(=CC(=C3)F)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
