3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 61 0 1 0 0 0 0 0999 V2000
-0.2241 0.3552 -0.2620 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9025 0.3131 -1.8245 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1568 4.4068 -0.0760 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0618 -0.6988 -0.9228 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8688 -0.5103 -0.1117 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5461 1.7333 -0.0326 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0917 4.3804 0.1403 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0562 2.3263 -0.1742 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3676 3.7299 0.1812 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3862 2.4285 -0.5922 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8252 3.3122 1.5782 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9142 2.2913 1.2699 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1433 1.5844 -0.3228 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2443 0.7589 -0.7280 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1199 3.7377 -0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3044 1.5902 -0.1574 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4879 0.2431 -0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3804 2.0839 0.5679 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4072 0.4016 -0.8672 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5819 1.3755 0.5836 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6088 -0.3069 -0.8512 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6960 0.1801 -0.1259 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8185 -1.7031 -0.3614 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5032 -1.4612 0.8201 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8818 -2.9392 -0.9870 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8068 -1.8809 0.0767 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2689 -2.4789 1.3893 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6475 -3.9569 -0.4180 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3410 -3.7267 0.7703 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9818 -2.3886 1.0640 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5721 -2.7066 -0.7267 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9201 -3.7690 1.2544 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5103 -4.0870 -0.5363 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6842 -4.6182 0.4542 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1018 4.4284 -0.2409 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4869 2.5633 -1.6743 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0081 2.8413 2.1386 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1942 4.1517 2.1750 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9753 1.5008 2.0230 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8933 2.7720 1.1724 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0725 5.3888 0.2576 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1796 -0.2091 0.9011 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1850 1.0714 0.1127 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3249 2.9626 1.2011 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6244 0.0209 -1.5144 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4206 1.7501 1.1644 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6828 -1.2140 -1.4455 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4909 -0.4967 1.3179 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3425 -3.1213 -1.9119 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8136 -2.2984 2.3115 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7039 -4.9285 -0.9001 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9383 -4.5186 1.2126 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3954 -1.7476 1.7158 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2155 -2.2945 -1.4981 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2811 -4.1826 2.0292 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1056 -4.7483 -1.1592 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6372 -5.6930 0.6033 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 15 2 0 0 0 0
4 17 1 0 0 0 0
4 23 1 0 0 0 0
5 22 1 0 0 0 0
5 26 1 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 15 1 0 0 0 0
7 41 1 0 0 0 0
8 13 1 0 0 0 0
8 15 1 0 0 0 0
8 16 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 35 1 0 0 0 0
10 13 1 0 0 0 0
10 36 1 0 0 0 0
11 12 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
14 17 1 0 0 0 0
16 18 2 0 0 0 0
16 19 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 20 1 0 0 0 0
18 44 1 0 0 0 0
19 21 2 0 0 0 0
19 45 1 0 0 0 0
20 22 2 0 0 0 0
20 46 1 0 0 0 0
21 22 1 0 0 0 0
21 47 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 27 1 0 0 0 0
24 48 1 0 0 0 0
25 28 2 0 0 0 0
25 49 1 0 0 0 0
26 30 2 0 0 0 0
26 31 1 0 0 0 0
27 29 2 0 0 0 0
27 50 1 0 0 0 0
28 29 1 0 0 0 0
28 51 1 0 0 0 0
29 52 1 0 0 0 0
30 32 1 0 0 0 0
30 53 1 0 0 0 0
31 33 2 0 0 0 0
31 54 1 0 0 0 0
32 34 2 0 0 0 0
32 55 1 0 0 0 0
33 34 1 0 0 0 0
33 56 1 0 0 0 0
34 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4aS,7aR)-5-(2-phenoxyacetyl)-3-(4-phenoxyphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
4.2 InChl
InChI=1S/C26H23N3O5/c30-23(17-33-19-7-3-1-4-8-19)28-16-15-22-24(28)25(31)29(26(32)27-22)18-11-13-21(14-12-18)34-20-9-5-2-6-10-20/h1-14,22,24H,15-17H2,(H,27,32)/t22-,24+/m1/s1
4.3 InChlKey
SZQJSJVCUMRAGZ-VWNXMTODSA-N
4.4 Canonical SMILES
C1CN([C@H]2[C@@H]1NC(=O)N(C2=O)C3=CC=C(C=C3)OC4=CC=CC=C4)C(=O)COC5=CC=CC=C5
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
