3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 60 0 1 0 0 0 0 0999 V2000
-6.2741 0.1199 -0.1084 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6591 1.6184 -1.7604 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6564 3.2330 -1.3279 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3724 -2.4263 0.4159 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8479 -2.3274 0.1241 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7108 0.6295 -0.7488 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9163 -0.8496 -0.3123 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3395 -3.0868 0.4773 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2951 -0.3139 -0.3163 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6228 -0.6576 -0.1432 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6546 -0.9482 0.6631 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2665 -0.9508 0.1332 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1384 0.0243 -0.8373 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4032 -2.2465 0.3757 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7253 -0.5791 2.1417 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1823 -1.7450 0.4682 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4118 0.7079 -0.9951 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9705 -1.5330 -0.1965 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9544 0.2586 -1.5126 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8576 -0.5371 -1.1809 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8268 1.6759 -1.1465 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2401 2.3360 0.0821 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2497 -0.6432 -0.3287 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5363 -2.0756 0.0952 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5667 2.6669 -2.0490 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1778 -1.5961 0.0386 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9933 2.4261 1.2527 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0542 2.8546 0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6597 -2.8117 0.4366 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4522 3.0346 2.3853 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5954 3.4631 1.1763 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6017 -1.3760 0.0216 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1578 3.5532 2.3470 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6200 -1.8984 0.2851 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4001 -2.4764 -0.6966 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9617 -3.0965 0.9068 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4551 -2.1614 0.6709 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2372 0.3841 2.3332 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2454 -1.3346 2.7729 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7666 -0.4678 2.4646 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2762 -2.5123 1.2306 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8749 1.0219 -2.2783 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9444 -0.3840 -1.7462 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0120 1.2585 -1.7526 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0753 -3.2138 0.5647 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6664 0.8779 -0.5181 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9679 2.1626 -2.9347 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9064 3.4792 -2.3708 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0107 2.0515 1.3169 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6503 2.7926 -0.8625 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2842 -3.6429 0.7493 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0398 3.1086 3.2957 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6032 3.8668 1.1465 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2633 4.0277 3.2285 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1027 3.8541 -1.9283 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4549 -2.5326 0.5384 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 17 1 0 0 0 0
2 17 2 0 0 0 0
3 25 1 0 0 0 0
3 55 1 0 0 0 0
4 32 1 0 0 0 0
4 34 1 0 0 0 0
5 18 1 0 0 0 0
5 24 1 0 0 0 0
5 45 1 0 0 0 0
6 21 1 0 0 0 0
6 23 1 0 0 0 0
6 46 1 0 0 0 0
7 23 2 0 0 0 0
7 24 1 0 0 0 0
8 24 2 0 0 0 0
8 29 1 0 0 0 0
9 10 1 0 0 0 0
9 32 2 0 0 0 0
10 34 2 0 0 0 0
11 12 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
12 13 2 0 0 0 0
12 16 1 0 0 0 0
13 17 1 0 0 0 0
13 19 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 18 2 0 0 0 0
16 41 1 0 0 0 0
18 20 1 0 0 0 0
19 20 2 0 0 0 0
19 42 1 0 0 0 0
20 43 1 0 0 0 0
21 22 1 0 0 0 0
21 25 1 0 0 0 0
21 44 1 0 0 0 0
22 27 2 0 0 0 0
22 28 1 0 0 0 0
23 26 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
26 29 2 0 0 0 0
26 32 1 0 0 0 0
27 30 1 0 0 0 0
27 49 1 0 0 0 0
28 31 2 0 0 0 0
28 50 1 0 0 0 0
29 51 1 0 0 0 0
30 33 2 0 0 0 0
30 52 1 0 0 0 0
31 33 1 0 0 0 0
31 53 1 0 0 0 0
33 54 1 0 0 0 0
34 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one
4.2 InChl
InChI=1S/C24H22N6O4/c1-24(2)18-10-15(8-9-16(18)22(32)34-24)27-23-25-11-17(21-30-26-13-33-21)20(29-23)28-19(12-31)14-6-4-3-5-7-14/h3-11,13,19,31H,12H2,1-2H3,(H2,25,27,28,29)/t19-/m1/s1
4.3 InChlKey
RVSSNRBUPQUIEG-LJQANCHMSA-N
4.4 Canonical SMILES
CC1(C2=C(C=CC(=C2)NC3=NC=C(C(=N3)NC(CO)C4=CC=CC=C4)C5=NN=CO5)C(=O)O1)C
4.5 lsomeric SMILES
CC1(C2=C(C=CC(=C2)NC3=NC=C(C(=N3)N[C@H](CO)C4=CC=CC=C4)C5=NN=CO5)C(=O)O1)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
