3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 63 0 1 0 0 0 0 0999 V2000
6.3667 3.7256 -1.5848 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.9607 -3.0346 -1.6426 F 0 0 0 0 0 0 0 0 0 0 0 0
4.0645 -2.5538 -1.3534 F 0 0 0 0 0 0 0 0 0 0 0 0
2.9928 -1.7436 -3.0706 F 0 0 0 0 0 0 0 0 0 0 0 0
1.1998 -0.3979 -1.2963 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9454 -1.3031 -1.8876 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9191 -1.8736 -0.9261 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7847 -0.4833 0.8164 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8590 -0.6630 1.7740 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.4204 0.7859 -0.4713 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0811 0.8070 0.6813 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0591 1.2959 1.6751 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9312 2.0235 2.6822 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4992 -0.8410 -0.9224 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4837 0.2951 -1.0677 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5719 0.4272 -0.2051 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3832 0.4236 0.8454 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8775 -2.0489 -1.7611 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2869 1.2239 -2.0896 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8736 0.4791 0.7957 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0248 0.3604 -0.5494 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4633 1.4881 -0.3645 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0875 0.5825 0.7025 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1783 2.2847 -2.2490 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4318 0.1624 -0.3102 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1313 -0.7018 0.8059 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2230 1.7116 0.7390 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6428 0.6362 0.6531 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2665 2.4169 -1.3865 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7382 -0.6501 0.7592 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8300 1.7633 0.6925 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8930 -1.2637 0.9681 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9415 0.0437 -0.3770 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4100 -1.5936 2.5578 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6776 -2.0049 2.1042 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0316 -1.0507 -1.1118 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2859 1.3422 1.6273 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6852 -2.0710 3.7474 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4200 -1.2235 0.0952 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6961 -0.4333 1.4575 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7318 1.3137 1.3874 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4567 1.1381 -2.7854 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5133 1.0236 -1.2571 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3112 1.5998 0.3087 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0145 2.9991 -3.0518 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6258 -1.6684 0.8535 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7906 2.6383 0.7272 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1780 -1.5821 0.7737 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3407 2.7333 0.6443 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7243 -1.2380 0.2759 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4250 -0.4796 -1.1934 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3444 -2.7370 2.5360 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8223 0.8183 -1.4077 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4695 1.7382 -0.1110 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4973 -1.2461 4.4425 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7221 -2.5079 3.4638 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2565 -2.8369 4.2820 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3771 2.4414 3.4168 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9401 2.0829 2.6911 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9632 -2.2115 -2.2572 H 0 0 0 0 0 0 0 0 0 0 0 0
1 29 1 0 0 0 0
2 18 1 0 0 0 0
3 18 1 0 0 0 0
4 18 1 0 0 0 0
5 14 1 0 0 0 0
5 25 1 0 0 0 0
6 36 1 0 0 0 0
6 60 1 0 0 0 0
7 36 2 0 0 0 0
8 9 1 0 0 0 0
8 16 1 0 0 0 0
8 32 1 0 0 0 0
9 34 2 0 0 0 0
10 21 1 0 0 0 0
10 53 1 0 0 0 0
10 54 1 0 0 0 0
11 25 2 0 0 0 0
11 37 1 0 0 0 0
12 28 1 0 0 0 0
12 37 2 0 0 0 0
13 37 1 0 0 0 0
13 58 1 0 0 0 0
13 59 1 0 0 0 0
14 15 1 0 0 0 0
14 18 1 0 0 0 0
14 39 1 0 0 0 0
15 16 2 0 0 0 0
15 19 1 0 0 0 0
16 22 1 0 0 0 0
17 20 1 0 0 0 0
17 21 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
19 24 2 0 0 0 0
19 42 1 0 0 0 0
20 26 2 0 0 0 0
20 27 1 0 0 0 0
21 36 1 0 0 0 0
21 43 1 0 0 0 0
22 29 2 0 0 0 0
22 44 1 0 0 0 0
23 28 1 0 0 0 0
23 30 2 0 0 0 0
23 31 1 0 0 0 0
24 29 1 0 0 0 0
24 45 1 0 0 0 0
25 33 1 0 0 0 0
26 30 1 0 0 0 0
26 46 1 0 0 0 0
27 31 2 0 0 0 0
27 47 1 0 0 0 0
28 33 2 0 0 0 0
30 48 1 0 0 0 0
31 49 1 0 0 0 0
32 35 2 0 0 0 0
32 50 1 0 0 0 0
33 51 1 0 0 0 0
34 35 1 0 0 0 0
34 38 1 0 0 0 0
35 52 1 0 0 0 0
38 55 1 0 0 0 0
38 56 1 0 0 0 0
38 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-amino-3-[4-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]propanoic acid
4.2 InChl
InChI=1S/C25H22ClF3N6O3/c1-13-8-9-35(34-13)20-11-16(26)6-7-17(20)22(25(27,28)29)38-21-12-19(32-24(31)33-21)15-4-2-14(3-5-15)10-18(30)23(36)37/h2-9,11-12,18,22H,10,30H2,1H3,(H,36,37)(H2,31,32,33)/t18-,22+/m0/s1
4.3 InChlKey
NCLGDOBQAWBXRA-PGRDOPGGSA-N
4.4 Canonical SMILES
CC1=NN(C=C1)C2=C(C=CC(=C2)Cl)C(C(F)(F)F)OC3=NC(=NC(=C3)C4=CC=C(C=C4)CC(C(=O)O)N)N
4.5 lsomeric SMILES
CC1=NN(C=C1)C2=C(C=CC(=C2)Cl)[C@H](C(F)(F)F)OC3=NC(=NC(=C3)C4=CC=C(C=C4)C[C@@H](C(=O)O)N)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
