3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
75 78 0 1 0 0 0 0 0999 V2000
3.0766 1.8073 1.4960 F 0 0 0 0 0 0 0 0 0 0 0 0
0.5380 -1.6408 1.9912 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.5938 -6.9052 -0.7039 F 0 0 0 0 0 0 0 0 0 0 0 0
0.0460 -5.1804 -1.8526 F 0 0 0 0 0 0 0 0 0 0 0 0
1.4363 -6.1548 -0.4936 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.8792 -2.0441 -1.0621 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1247 2.1045 -1.6201 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2703 3.4420 1.6391 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1342 2.1740 0.8397 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3305 2.6839 -1.2227 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0840 0.0390 -1.3524 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3721 -1.7917 -0.5419 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3660 1.5243 -1.1727 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0431 1.1319 -0.6721 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1913 0.5729 -1.8225 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5046 -0.9726 -0.4604 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1221 -1.3230 -0.9883 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4491 0.3295 -0.8132 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3793 2.2868 0.0578 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1658 0.9164 -1.2998 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4932 -3.1979 -0.1452 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3490 1.4794 -0.1043 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7254 1.8833 -0.6343 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6182 1.2014 -0.7360 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3482 -3.6381 0.7204 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7859 -1.6126 0.0391 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5556 2.0369 1.1555 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5927 3.5973 -0.3699 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2936 -4.8555 0.4926 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7999 1.8503 0.4483 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8874 1.9145 0.4323 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4675 1.3188 -1.8361 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0719 -2.8127 1.7637 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0543 3.0973 1.8257 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9827 4.6577 0.3003 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1592 4.4076 1.3981 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3556 -5.2473 1.3076 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0058 2.7454 0.5001 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1377 -5.7556 -0.6179 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1338 -3.2047 2.5786 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5858 2.1495 -1.7684 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7757 -4.4220 2.3506 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8550 2.8629 -0.6002 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1468 2.2724 -0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4307 4.2721 1.6379 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1737 0.3084 0.0453 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9986 1.3568 -2.5666 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7381 -0.2230 -2.3433 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6580 0.8879 -1.9143 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3938 -3.4338 0.4233 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5595 -3.7458 -1.0874 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4169 0.4669 0.3131 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0770 2.1584 0.7123 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0178 1.2145 -1.4548 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6688 2.8934 -1.0617 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0547 -2.4795 -0.5749 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6572 -0.9533 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6853 -1.9105 1.0886 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3830 1.0218 1.5030 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2125 3.8243 -1.2327 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8927 0.8336 0.8457 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5301 2.5291 1.2646 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2713 0.7698 -2.7541 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6957 2.9024 2.6803 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1447 5.6779 -0.0352 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3171 5.2330 1.9189 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8699 -6.1908 1.1478 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4611 -2.5615 3.3901 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2465 2.2403 -2.6257 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6028 -4.7267 2.9851 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7403 3.4892 -0.6166 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0006 2.4631 0.4819 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3465 3.6837 1.5163 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3509 5.0745 0.8966 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4867 4.7503 2.6213 H 0 0 0 0 0 0 0 0 0 0 0 0
1 31 1 0 0 0 0
2 33 1 0 0 0 0
3 39 1 0 0 0 0
4 39 1 0 0 0 0
5 39 1 0 0 0 0
6 17 2 0 0 0 0
7 20 2 0 0 0 0
8 38 1 0 0 0 0
8 45 1 0 0 0 0
9 44 1 0 0 0 0
9 72 1 0 0 0 0
10 44 2 0 0 0 0
11 15 1 0 0 0 0
11 17 1 0 0 0 0
11 20 1 0 0 0 0
12 16 1 0 0 0 0
12 17 1 0 0 0 0
12 21 1 0 0 0 0
13 14 1 0 0 0 0
13 22 1 0 0 0 0
13 49 1 0 0 0 0
14 15 1 0 0 0 0
14 19 1 0 0 0 0
14 46 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
16 18 2 0 0 0 0
16 26 1 0 0 0 0
18 20 1 0 0 0 0
18 24 1 0 0 0 0
19 27 2 0 0 0 0
19 28 1 0 0 0 0
21 25 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 23 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
23 30 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
24 31 2 0 0 0 0
24 32 1 0 0 0 0
25 29 2 0 0 0 0
25 33 1 0 0 0 0
26 56 1 0 0 0 0
26 57 1 0 0 0 0
26 58 1 0 0 0 0
27 34 1 0 0 0 0
27 59 1 0 0 0 0
28 35 2 0 0 0 0
28 60 1 0 0 0 0
29 37 1 0 0 0 0
29 39 1 0 0 0 0
30 44 1 0 0 0 0
30 61 1 0 0 0 0
30 62 1 0 0 0 0
31 38 1 0 0 0 0
32 41 2 0 0 0 0
32 63 1 0 0 0 0
33 40 2 0 0 0 0
34 36 2 0 0 0 0
34 64 1 0 0 0 0
35 36 1 0 0 0 0
35 65 1 0 0 0 0
36 66 1 0 0 0 0
37 42 2 0 0 0 0
37 67 1 0 0 0 0
38 43 2 0 0 0 0
40 42 1 0 0 0 0
40 68 1 0 0 0 0
41 43 1 0 0 0 0
41 69 1 0 0 0 0
42 70 1 0 0 0 0
43 71 1 0 0 0 0
45 73 1 0 0 0 0
45 74 1 0 0 0 0
45 75 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[[(1R)-2-[5-(2-fluoro-3-methoxyphenyl)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]butanoic acid
4.2 InChl
InChI=1S/C32H30F5N3O5/c1-19-28(21-11-6-14-26(45-2)29(21)34)30(43)40(18-25(20-9-4-3-5-10-20)38-16-8-15-27(41)42)31(44)39(19)17-22-23(32(35,36)37)12-7-13-24(22)33/h3-7,9-14,25,38H,8,15-18H2,1-2H3,(H,41,42)/t25-/m0/s1
4.3 InChlKey
HEAUOKZIVMZVQL-VWLOTQADSA-N
4.4 Canonical SMILES
CC1=C(C(=O)N(C(=O)N1CC2=C(C=CC=C2F)C(F)(F)F)CC(C3=CC=CC=C3)NCCCC(=O)O)C4=C(C(=CC=C4)OC)F
4.5 lsomeric SMILES
CC1=C(C(=O)N(C(=O)N1CC2=C(C=CC=C2F)C(F)(F)F)C[C@@H](C3=CC=CC=C3)NCCCC(=O)O)C4=C(C(=CC=C4)OC)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
