3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 40 0 1 0 0 0 0 0999 V2000
1.5899 -1.6339 1.7585 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5122 1.2288 -1.3925 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6158 -0.2809 0.1562 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9625 1.8089 -0.0641 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3860 0.0699 0.8289 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8466 -1.0599 0.2148 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0935 1.4545 0.7489 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2356 1.1484 -0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7969 0.2465 0.1686 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5393 -0.6856 0.9711 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5783 0.8204 -0.7049 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2793 1.5311 -0.7635 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1563 -1.6735 -1.1450 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9992 -0.1927 0.7044 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0127 2.6653 0.8972 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4182 -0.6723 1.0146 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8237 0.0520 -1.2123 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0663 -1.7857 0.4795 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4717 -1.0613 -1.7473 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0930 -1.9801 -0.9014 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7279 -1.8835 0.9275 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7595 1.2229 1.7691 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0462 2.5757 -0.7245 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4054 -0.2146 1.3940 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2138 2.3777 -1.4399 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9981 -2.3701 -1.0603 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2963 -2.2377 -1.5225 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4304 -0.9366 -1.9049 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8744 -0.8185 0.9136 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7335 0.3235 1.6337 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3210 0.5619 -0.0181 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4085 2.9893 -0.0725 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8670 2.4347 1.5430 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4745 3.5135 1.3347 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4053 -0.5314 2.0920 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3673 0.7581 -1.9003 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5503 -2.5009 1.1381 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4967 -1.2107 -2.8228 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5985 -2.8463 -1.3182 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 2 0 0 0 0
2 11 2 0 0 0 0
3 6 1 0 0 0 0
3 10 1 0 0 0 0
3 11 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 23 1 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
5 24 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
6 21 1 0 0 0 0
7 9 1 0 0 0 0
7 15 1 0 0 0 0
7 22 1 0 0 0 0
8 12 2 0 0 0 0
9 16 2 0 0 0 0
9 17 1 0 0 0 0
11 12 1 0 0 0 0
12 25 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 18 1 0 0 0 0
16 35 1 0 0 0 0
17 19 2 0 0 0 0
17 36 1 0 0 0 0
18 20 2 0 0 0 0
18 37 1 0 0 0 0
19 20 1 0 0 0 0
19 38 1 0 0 0 0
20 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-[[(1S)-1-phenylethyl]amino]-3-propan-2-yl-1H-pyrimidine-2,4-dione
4.2 InChl
InChI=1S/C15H19N3O2/c1-10(2)18-14(19)9-13(17-15(18)20)16-11(3)12-7-5-4-6-8-12/h4-11,16H,1-3H3,(H,17,20)/t11-/m0/s1
4.3 InChlKey
RLCLASQCAPXVLM-NSHDSACASA-N
4.4 Canonical SMILES
CC(C)N1C(=O)C=C(NC1=O)NC(C)C2=CC=CC=C2
4.5 lsomeric SMILES
C[C@@H](C1=CC=CC=C1)NC2=CC(=O)N(C(=O)N2)C(C)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
