3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 67 0 1 0 0 0 0 0999 V2000
2.9140 4.5461 0.8751 F 0 0 0 0 0 0 0 0 0 0 0 0
0.8412 4.6609 1.5314 F 0 0 0 0 0 0 0 0 0 0 0 0
2.2403 3.3339 2.5575 F 0 0 0 0 0 0 0 0 0 0 0 0
0.3647 2.0247 0.8422 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5094 0.5099 0.1975 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8544 -3.3162 1.6379 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.1083 -1.0273 -0.2784 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2240 -2.5417 1.8324 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1242 0.5120 -2.0420 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1308 1.7044 -1.4004 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6574 1.3663 -3.6618 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5225 2.7069 0.3747 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6498 1.7200 0.1835 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2464 -2.4924 0.3828 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9692 -1.7397 0.0884 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2614 -1.6576 1.1791 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7176 -0.0904 -0.1673 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6289 -0.3603 -0.4510 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7482 0.6297 1.0325 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5640 1.9238 -0.8373 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8792 3.8151 1.3494 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8739 -0.9969 -1.0766 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9200 -1.8077 0.9896 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7892 -0.2818 0.8558 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6050 1.0124 -1.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4064 0.3601 -0.7328 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7975 -1.0356 -0.3505 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6953 -0.3022 -1.3483 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7412 -1.1129 0.7180 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4770 1.5142 -0.1103 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6153 0.8429 0.2871 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0632 -0.7276 0.2848 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3112 -1.7287 0.7455 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3245 -1.2538 -1.6233 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3524 -2.6399 0.5686 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9869 1.1850 -2.3008 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3656 -2.1650 -1.8001 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8796 -2.8581 -0.7041 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9186 -4.2324 1.3853 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3181 3.2262 -0.5713 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9791 -3.4019 0.9390 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6872 -2.8468 -0.5593 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7762 -1.0628 1.9615 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0409 0.4641 1.8400 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4892 2.7839 -1.4966 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6984 -0.9456 -1.7819 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9974 -2.3937 1.9009 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8195 -1.1401 1.5214 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3213 1.2196 -1.8043 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6449 0.2835 -2.2629 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9272 -1.2066 1.4318 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8501 0.7432 1.3395 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9490 -1.5652 1.7574 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6562 -3.1544 1.1411 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7356 -3.1576 2.4817 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9363 -0.7609 -2.5103 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7711 -2.3398 -2.7926 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6867 -3.5519 -0.9131 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0394 1.1082 -0.3713 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2692 0.9943 -4.3750 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1871 1.8647 -3.9064 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8086 -3.7203 1.0040 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5985 -5.0508 0.7315 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1944 -4.6800 2.3457 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
2 21 1 0 0 0 0
3 21 1 0 0 0 0
4 12 1 0 0 0 0
4 30 1 0 0 0 0
5 32 1 0 0 0 0
5 59 1 0 0 0 0
6 35 1 0 0 0 0
6 39 1 0 0 0 0
7 32 2 0 0 0 0
8 16 1 0 0 0 0
8 54 1 0 0 0 0
8 55 1 0 0 0 0
9 26 1 0 0 0 0
9 36 2 0 0 0 0
10 30 2 0 0 0 0
10 36 1 0 0 0 0
11 36 1 0 0 0 0
11 60 1 0 0 0 0
11 61 1 0 0 0 0
12 13 1 0 0 0 0
12 21 1 0 0 0 0
12 40 1 0 0 0 0
13 19 2 0 0 0 0
13 20 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 22 2 0 0 0 0
15 23 1 0 0 0 0
16 32 1 0 0 0 0
16 43 1 0 0 0 0
17 24 2 0 0 0 0
17 25 1 0 0 0 0
17 27 1 0 0 0 0
18 26 1 0 0 0 0
18 28 2 0 0 0 0
18 29 1 0 0 0 0
19 24 1 0 0 0 0
19 44 1 0 0 0 0
20 25 2 0 0 0 0
20 45 1 0 0 0 0
22 28 1 0 0 0 0
22 46 1 0 0 0 0
23 29 2 0 0 0 0
23 47 1 0 0 0 0
24 48 1 0 0 0 0
25 49 1 0 0 0 0
26 31 2 0 0 0 0
27 33 2 0 0 0 0
27 34 1 0 0 0 0
28 50 1 0 0 0 0
29 51 1 0 0 0 0
30 31 1 0 0 0 0
31 52 1 0 0 0 0
33 35 1 0 0 0 0
33 53 1 0 0 0 0
34 37 2 0 0 0 0
34 56 1 0 0 0 0
35 38 2 0 0 0 0
37 38 1 0 0 0 0
37 57 1 0 0 0 0
38 58 1 0 0 0 0
39 62 1 0 0 0 0
39 63 1 0 0 0 0
39 64 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)-2,2,2-trifluoro-1-[4-(3-methoxyphenyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid
4.2 InChl
InChI=1S/C28H25F3N4O4/c1-38-21-4-2-3-20(14-21)17-9-11-19(12-10-17)25(28(29,30)31)39-24-15-23(34-27(33)35-24)18-7-5-16(6-8-18)13-22(32)26(36)37/h2-12,14-15,22,25H,13,32H2,1H3,(H,36,37)(H2,33,34,35)/t22-,25+/m0/s1
4.3 InChlKey
XNMUICFMGGQSMZ-WIOPSUGQSA-N
4.4 Canonical SMILES
COC1=CC=CC(=C1)C2=CC=C(C=C2)C(C(F)(F)F)OC3=NC(=NC(=C3)C4=CC=C(C=C4)CC(C(=O)O)N)N
4.5 lsomeric SMILES
COC1=CC=CC(=C1)C2=CC=C(C=C2)[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
