3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 55 0 1 0 0 0 0 0999 V2000
-6.9216 -0.1678 -0.9762 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.6649 -2.3211 -1.0038 F 0 0 0 0 0 0 0 0 0 0 0 0
-7.5693 -1.3589 0.7236 F 0 0 0 0 0 0 0 0 0 0 0 0
0.9046 -1.3124 -0.9044 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2823 2.0045 -0.2515 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2737 -2.4043 0.5271 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4625 4.0981 0.9870 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5330 4.8558 0.1657 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4856 -3.0577 0.5905 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7075 0.2889 -0.4604 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6190 0.8099 -0.1895 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8993 -0.8702 0.0050 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7416 -0.6999 -0.7523 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5656 -0.3210 -1.9973 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9579 -0.9382 -1.8055 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8184 -0.7907 0.2901 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0759 -0.9265 -0.3138 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2249 -1.0763 0.4452 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6917 -0.8121 1.6707 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6402 -0.1660 -0.5264 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1203 1.6044 -0.2209 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1044 -1.0802 1.8358 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8468 -0.9501 2.4441 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5633 -1.2272 -0.1906 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0255 2.5463 0.0805 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2377 2.1157 0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0208 0.4364 -0.1577 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3812 -0.8678 0.1932 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0020 1.3944 -0.4805 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7263 -1.1707 0.2072 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6846 -0.2299 -0.1102 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2556 3.9591 0.4005 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3597 1.0644 -0.4588 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6559 -2.1791 0.3881 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1765 -0.2497 -0.2399 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3259 -1.7053 -0.8841 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0895 -0.6950 -2.9115 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6757 0.7571 -2.1524 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9905 -1.9666 -2.1796 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7242 -0.3349 -2.2995 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7210 -0.7269 2.1476 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9788 -1.1904 2.4721 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7707 -0.9637 3.5281 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0307 2.8026 0.3600 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6748 -1.6245 0.5103 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7436 2.4016 -0.7956 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1134 1.7991 -0.7164 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9810 -0.9725 -0.0785 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2150 0.1038 -1.2743 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3080 0.5917 0.4466 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6553 5.0320 1.2176 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
2 24 1 0 0 0 0
3 24 1 0 0 0 0
4 20 2 0 0 0 0
5 21 2 0 0 0 0
6 30 1 0 0 0 0
6 34 1 0 0 0 0
7 32 1 0 0 0 0
7 51 1 0 0 0 0
8 32 2 0 0 0 0
9 34 2 0 0 0 0
10 13 1 0 0 0 0
10 20 1 0 0 0 0
10 21 1 0 0 0 0
11 20 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 31 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 14 1 0 0 0 0
13 16 1 0 0 0 0
13 36 1 0 0 0 0
14 15 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 17 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 17 2 0 0 0 0
16 19 1 0 0 0 0
17 18 1 0 0 0 0
18 22 2 0 0 0 0
18 24 1 0 0 0 0
19 23 2 0 0 0 0
19 41 1 0 0 0 0
21 25 1 0 0 0 0
22 23 1 0 0 0 0
22 42 1 0 0 0 0
23 43 1 0 0 0 0
25 26 2 0 0 0 0
25 32 1 0 0 0 0
26 44 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
28 30 1 0 0 0 0
28 45 1 0 0 0 0
29 33 2 0 0 0 0
29 46 1 0 0 0 0
30 31 2 0 0 0 0
31 33 1 0 0 0 0
33 47 1 0 0 0 0
35 48 1 0 0 0 0
35 49 1 0 0 0 0
35 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylic acid
4.2 InChl
InChI=1S/C23H16F3N3O6/c1-27-17-7-5-11(9-18(17)35-22(27)34)28-10-14(20(31)32)19(30)29(21(28)33)16-8-6-12-13(16)3-2-4-15(12)23(24,25)26/h2-5,7,9-10,16H,6,8H2,1H3,(H,31,32)/t16-/m1/s1
4.3 InChlKey
JDARDSVOVYVQST-MRXNPFEDSA-N
4.4 Canonical SMILES
CN1C2=C(C=C(C=C2)N3C=C(C(=O)N(C3=O)C4CCC5=C4C=CC=C5C(F)(F)F)C(=O)O)OC1=O
4.5 lsomeric SMILES
CN1C2=C(C=C(C=C2)N3C=C(C(=O)N(C3=O)[C@@H]4CCC5=C4C=CC=C5C(F)(F)F)C(=O)O)OC1=O
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
