3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 61 0 1 0 0 0 0 0999 V2000
0.4224 -0.6547 0.3270 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4134 -0.9181 -0.9000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9284 3.1860 -0.7161 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3870 -0.8227 -0.9825 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7162 0.6479 -1.4288 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8177 0.8654 0.4488 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7182 3.3369 -0.2739 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7624 1.2063 -0.1954 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5639 2.7868 0.0521 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7072 1.3420 -0.3768 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8753 2.7395 1.5475 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0217 1.7367 1.6075 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5324 0.5183 -0.0378 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6176 -0.2060 0.0845 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5980 -1.7228 0.5729 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7926 -0.4756 0.9899 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8845 2.6074 -0.3981 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1401 -1.6363 -0.8739 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7620 -1.8856 1.5716 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7126 -2.9833 0.6784 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9823 0.4271 -0.1268 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9707 -0.9002 -0.5339 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1464 1.0186 0.3450 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0827 -0.4812 -1.1287 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3201 -1.0654 0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1450 -1.6500 -0.4678 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3209 0.2688 0.4109 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5758 -1.8674 0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0431 -2.3523 -1.3104 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4557 -3.0661 1.0350 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3195 3.4046 -0.4504 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9240 1.2210 -1.4434 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1505 3.7160 1.9571 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0150 2.3706 2.1199 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0191 1.1541 2.5328 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9911 2.2338 1.4966 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7803 4.3416 -0.4071 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4171 -0.6115 2.0117 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4381 0.4103 0.9920 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3752 -1.6122 -1.6531 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6994 -2.5564 -1.0991 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3883 -2.0587 2.5876 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3942 -0.9918 1.6065 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3987 -2.7367 1.3048 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2233 -3.0408 1.6576 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9344 -3.0386 -0.0867 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3194 -3.8903 0.5668 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1088 -1.3819 -0.9828 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1874 2.0244 0.7487 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1262 -2.6828 -0.8049 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2237 0.7341 0.7976 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3806 -1.2321 0.4697 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9850 -0.0625 -1.1456 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3369 -3.0608 -1.7563 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0141 -2.8535 -1.2338 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1536 -1.5089 -2.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1449 -2.7360 2.0324 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4201 -3.5759 1.1349 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7248 -3.8017 0.6822 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 14 2 0 0 0 0
3 17 2 0 0 0 0
4 24 1 0 0 0 0
4 53 1 0 0 0 0
5 24 2 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
6 14 1 0 0 0 0
7 9 1 0 0 0 0
7 17 1 0 0 0 0
7 37 1 0 0 0 0
8 13 1 0 0 0 0
8 17 1 0 0 0 0
8 21 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 31 1 0 0 0 0
10 13 1 0 0 0 0
10 32 1 0 0 0 0
11 12 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
14 16 1 0 0 0 0
15 16 1 0 0 0 0
15 18 1 0 0 0 0
15 19 1 0 0 0 0
15 20 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
18 24 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 26 1 0 0 0 0
22 48 1 0 0 0 0
23 27 2 0 0 0 0
23 49 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
25 28 1 0 0 0 0
26 50 1 0 0 0 0
27 51 1 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
28 52 1 0 0 0 0
29 54 1 0 0 0 0
29 55 1 0 0 0 0
29 56 1 0 0 0 0
30 57 1 0 0 0 0
30 58 1 0 0 0 0
30 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[(4aS,7aR)-2,4-dioxo-3-(4-propan-2-ylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-3,3-dimethyl-5-oxopentanoic acid
4.2 InChl
InChI=1S/C22H29N3O5/c1-13(2)14-5-7-15(8-6-14)25-20(29)19-16(23-21(25)30)9-10-24(19)17(26)11-22(3,4)12-18(27)28/h5-8,13,16,19H,9-12H2,1-4H3,(H,23,30)(H,27,28)/t16-,19+/m1/s1
4.3 InChlKey
CORQBBHDZHNQBB-APWZRJJASA-N
4.4 Canonical SMILES
CC(C)C1=CC=C(C=C1)N2C(=O)[C@@H]3[C@@H](CCN3C(=O)CC(C)(C)CC(=O)O)NC2=O
4.5 lsomeric SMILES
-
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
