3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 64 0 1 0 0 0 0 0999 V2000
-4.5572 -2.9683 -1.4328 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.9357 -0.9796 -0.7916 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.9083 -2.3259 0.6205 F 0 0 0 0 0 0 0 0 0 0 0 0
0.3851 -0.3593 0.5087 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2226 -0.1583 -0.6230 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1789 1.6863 -0.5972 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9030 -4.4144 1.1032 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8030 1.5688 -2.0302 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6259 -4.9371 0.4996 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5398 2.0013 -2.4269 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3178 -2.5834 0.3238 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3565 -4.6615 0.7968 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9559 -0.2844 -1.2656 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9080 0.5183 -0.5071 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4584 -1.7055 -1.1359 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8103 -1.7027 0.2391 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2535 0.9588 -1.3885 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5666 -2.0966 -0.0402 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1726 -3.9163 0.7647 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6975 -2.8125 -0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0541 0.8117 -1.1055 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6256 -4.2266 0.4462 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3353 0.8389 -0.3557 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2846 2.1544 -1.2425 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0324 -2.2688 -0.4048 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1685 2.8960 -0.3081 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5508 -0.0585 0.6903 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3235 1.7622 -0.6973 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7546 -0.0328 1.3943 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5273 1.7878 0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7429 0.8903 1.0525 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9607 3.9425 -0.7804 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2068 2.5467 1.0418 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7911 4.6397 0.0969 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0371 3.2439 1.9193 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8292 4.2905 1.4469 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0295 0.9191 1.8057 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7180 5.0352 2.3844 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0352 -0.0026 -2.3218 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3350 1.3847 0.0101 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7200 -1.9143 -1.9195 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2483 -2.4599 -1.2067 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5485 -1.9708 1.0044 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1276 1.6167 -2.1793 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7545 0.1109 -1.8654 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6246 -1.0700 -0.3624 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2763 -5.6245 1.1115 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8081 -0.7926 0.9895 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1749 2.4700 -1.5084 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9104 -0.7356 2.2087 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2889 2.5130 -0.2675 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9404 4.2283 -1.8288 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6101 1.7274 1.4339 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4047 5.4521 -0.2832 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0618 2.9594 2.9679 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9532 1.6070 2.6536 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2890 -0.0757 2.1834 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8559 1.2432 1.1639 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8393 6.0774 2.0698 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2992 5.0531 3.3963 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7047 4.5629 2.4217 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
2 25 1 0 0 0 0
3 25 1 0 0 0 0
4 14 1 0 0 0 0
4 16 1 0 0 0 0
5 13 1 0 0 0 0
5 21 1 0 0 0 0
6 17 1 0 0 0 0
6 24 1 0 0 0 0
7 19 2 0 0 0 0
8 21 2 0 0 0 0
9 22 2 0 0 0 0
10 24 2 0 0 0 0
11 16 1 0 0 0 0
11 18 1 0 0 0 0
11 19 1 0 0 0 0
12 19 1 0 0 0 0
12 22 1 0 0 0 0
12 47 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 39 1 0 0 0 0
14 17 1 0 0 0 0
14 40 1 0 0 0 0
15 16 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 20 2 0 0 0 0
18 46 1 0 0 0 0
20 22 1 0 0 0 0
20 25 1 0 0 0 0
21 23 1 0 0 0 0
23 27 2 0 0 0 0
23 28 1 0 0 0 0
24 26 1 0 0 0 0
26 32 2 0 0 0 0
26 33 1 0 0 0 0
27 29 1 0 0 0 0
27 48 1 0 0 0 0
28 30 2 0 0 0 0
28 49 1 0 0 0 0
29 31 2 0 0 0 0
29 50 1 0 0 0 0
30 31 1 0 0 0 0
30 51 1 0 0 0 0
31 37 1 0 0 0 0
32 34 1 0 0 0 0
32 52 1 0 0 0 0
33 35 2 0 0 0 0
33 53 1 0 0 0 0
34 36 2 0 0 0 0
34 54 1 0 0 0 0
35 36 1 0 0 0 0
35 55 1 0 0 0 0
36 38 1 0 0 0 0
37 56 1 0 0 0 0
37 57 1 0 0 0 0
37 58 1 0 0 0 0
38 59 1 0 0 0 0
38 60 1 0 0 0 0
38 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
4.2 InChl
InChI=1S/C26H23F3N2O7/c1-14-3-7-16(8-4-14)23(33)36-13-20-19(38-24(34)17-9-5-15(2)6-10-17)11-21(37-20)31-12-18(26(27,28)29)22(32)30-25(31)35/h3-10,12,19-21H,11,13H2,1-2H3,(H,30,32,35)/t19-,20+,21+/m0/s1
4.3 InChlKey
QFTZSUBIJAWRPF-PWRODBHTSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)C(=O)OCC2C(CC(O2)N3C=C(C(=O)NC3=O)C(F)(F)F)OC(=O)C4=CC=C(C=C4)C
4.5 lsomeric SMILES
CC1=CC=C(C=C1)C(=O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C(F)(F)F)OC(=O)C4=CC=C(C=C4)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
