3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
81 84 0 1 0 0 0 0 0999 V2000
-8.7165 -2.3907 1.8446 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.1497 0.3030 -3.3369 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.5240 -1.3749 -3.1461 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.2774 0.6659 -3.0019 F 0 0 0 0 0 0 0 0 0 0 0 0
6.8798 1.9934 -0.6652 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8638 -0.9914 -0.9053 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4545 -2.0509 -1.6812 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9745 -3.7218 -0.1892 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1602 0.8253 0.8418 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3033 -0.1234 -0.1762 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.0893 1.5150 -0.1115 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0389 2.2044 0.3655 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6330 0.0653 2.3669 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7434 -0.0469 1.2090 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5921 0.9035 3.3490 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3640 -1.4227 0.4448 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5969 -1.4422 1.7753 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7368 3.1293 -0.5038 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1090 -1.2041 1.6502 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0012 -0.1812 -1.1781 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1939 -0.7105 -0.4172 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1766 0.1461 0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2422 -2.2824 1.4720 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6032 0.0943 1.7137 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1546 2.7304 -0.9108 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2085 4.2370 -1.4126 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6929 3.5680 0.9592 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9102 -2.5346 -0.4918 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3639 -0.7637 1.4209 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2057 0.8913 0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8697 -2.0621 1.3574 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2307 0.3145 1.5990 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2430 -0.1378 -2.6764 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3003 -2.0862 -0.2133 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0598 -0.5354 1.3033 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2658 -0.3731 0.7788 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1054 -0.6440 0.1812 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7525 -0.9159 0.1723 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3894 -2.6056 0.4865 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3722 -1.7489 0.9825 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0032 2.2868 -0.7672 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3058 3.4593 -0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5170 3.5703 -0.7149 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0253 -3.0342 -2.6284 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9581 0.2764 2.2542 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3668 4.5401 0.3388 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5530 -2.3350 -3.8853 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4224 -1.6255 0.6536 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7546 -2.4076 2.2748 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0184 -0.6914 2.4573 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7314 0.8407 -0.9119 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5486 0.0654 -0.8294 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6207 -3.2998 1.4268 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2674 0.9432 1.8529 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6920 2.1371 -0.1666 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1479 2.1524 -1.8423 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7702 3.6230 -1.0748 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1740 4.4909 -1.1542 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1943 3.9078 -2.4580 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8154 5.1456 -1.3440 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6616 3.5894 1.3306 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2665 2.9358 1.6415 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1101 4.5762 1.0689 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2106 -2.9171 1.2255 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8555 1.3340 1.6477 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5578 -2.7786 -0.6005 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0331 0.2906 1.1731 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2769 -1.3934 -0.6761 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4611 -3.6800 0.6350 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9008 1.8777 -1.2122 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9763 4.4543 -1.1327 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8615 -3.7007 -2.8674 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2040 -3.6194 -2.1997 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2577 4.6252 1.4250 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3790 4.3461 -0.0920 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7142 5.5066 -0.0403 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2165 -3.0588 -4.6328 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7283 -1.6511 -3.6585 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3581 -1.7302 -4.3154 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0446 1.1660 4.1568 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5856 1.0849 3.3099 H 0 0 0 0 0 0 0 0 0 0 0 0
1 40 1 0 0 0 0
2 33 1 0 0 0 0
3 33 1 0 0 0 0
4 33 1 0 0 0 0
5 18 1 0 0 0 0
5 30 1 0 0 0 0
6 20 1 0 0 0 0
6 37 1 0 0 0 0
7 28 1 0 0 0 0
7 44 1 0 0 0 0
8 28 2 0 0 0 0
9 30 2 0 0 0 0
10 16 1 0 0 0 0
10 30 1 0 0 0 0
10 52 1 0 0 0 0
11 12 1 0 0 0 0
11 22 1 0 0 0 0
11 41 1 0 0 0 0
12 42 2 0 0 0 0
13 35 1 0 0 0 0
13 45 2 0 0 0 0
14 37 2 0 0 0 0
14 45 1 0 0 0 0
15 45 1 0 0 0 0
15 80 1 0 0 0 0
15 81 1 0 0 0 0
16 17 1 0 0 0 0
16 28 1 0 0 0 0
16 48 1 0 0 0 0
17 19 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
18 25 1 0 0 0 0
18 26 1 0 0 0 0
18 27 1 0 0 0 0
19 23 2 0 0 0 0
19 24 1 0 0 0 0
20 21 1 0 0 0 0
20 33 1 0 0 0 0
20 51 1 0 0 0 0
21 22 2 0 0 0 0
21 34 1 0 0 0 0
22 36 1 0 0 0 0
23 31 1 0 0 0 0
23 53 1 0 0 0 0
24 32 2 0 0 0 0
24 54 1 0 0 0 0
25 55 1 0 0 0 0
25 56 1 0 0 0 0
25 57 1 0 0 0 0
26 58 1 0 0 0 0
26 59 1 0 0 0 0
26 60 1 0 0 0 0
27 61 1 0 0 0 0
27 62 1 0 0 0 0
27 63 1 0 0 0 0
29 31 2 0 0 0 0
29 32 1 0 0 0 0
29 35 1 0 0 0 0
31 64 1 0 0 0 0
32 65 1 0 0 0 0
34 39 2 0 0 0 0
34 66 1 0 0 0 0
35 38 2 0 0 0 0
36 40 2 0 0 0 0
36 67 1 0 0 0 0
37 38 1 0 0 0 0
38 68 1 0 0 0 0
39 40 1 0 0 0 0
39 69 1 0 0 0 0
41 43 2 0 0 0 0
41 70 1 0 0 0 0
42 43 1 0 0 0 0
42 46 1 0 0 0 0
43 71 1 0 0 0 0
44 47 1 0 0 0 0
44 72 1 0 0 0 0
44 73 1 0 0 0 0
46 74 1 0 0 0 0
46 75 1 0 0 0 0
46 76 1 0 0 0 0
47 77 1 0 0 0 0
47 78 1 0 0 0 0
47 79 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl (2S)-3-[4-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
4.2 InChl
InChI=1S/C32H34ClF3N6O5/c1-6-45-28(43)24(39-30(44)47-31(3,4)5)15-19-7-9-20(10-8-19)23-17-26(40-29(37)38-23)46-27(32(34,35)36)22-12-11-21(33)16-25(22)42-14-13-18(2)41-42/h7-14,16-17,24,27H,6,15H2,1-5H3,(H,39,44)(H2,37,38,40)/t24-,27+/m0/s1
4.3 InChlKey
JUEFSIDRRRBOKI-RPLLCQBOSA-N
4.4 Canonical SMILES
CCOC(=O)C(CC1=CC=C(C=C1)C2=CC(=NC(=N2)N)OC(C3=C(C=C(C=C3)Cl)N4C=CC(=N4)C)C(F)(F)F)NC(=O)OC(C)(C)C
4.5 lsomeric SMILES
CCOC(=O)[C@H](CC1=CC=C(C=C1)C2=CC(=NC(=N2)N)O[C@H](C3=C(C=C(C=C3)Cl)N4C=CC(=N4)C)C(F)(F)F)NC(=O)OC(C)(C)C
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
