3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 58 0 1 0 0 0 0 0999 V2000
0.7426 -0.4854 -0.7981 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4424 2.9329 1.0903 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7344 -0.9318 0.4500 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2708 -1.0320 0.2488 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5285 1.2664 -0.2491 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3311 3.3368 0.3137 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2326 1.1318 0.1195 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1832 2.8381 -0.3771 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1710 1.4885 0.2210 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1182 3.6079 -0.2807 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1181 2.5299 -0.7128 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9545 0.5767 -0.2190 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4305 2.4984 0.5346 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2448 0.1205 0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3917 0.2690 0.0391 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7397 0.2201 -0.1106 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6420 0.8076 -0.2646 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2590 -1.1008 0.2663 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6268 -1.3933 -0.1142 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7595 -0.0235 -0.3413 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3765 -1.9320 0.1896 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8221 -2.2812 -0.1966 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6957 -3.3368 -1.3115 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1362 -2.9723 1.1440 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6351 -1.1926 0.1493 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4320 -0.1368 -0.2935 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2199 -2.4117 0.4922 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8137 -0.3002 -0.3933 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6016 -2.5750 0.3922 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3984 -1.5192 -0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4638 2.7463 -1.4373 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2007 1.4957 1.3194 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1484 4.4940 -0.9206 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3110 3.9221 0.7523 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1083 2.7150 -0.2920 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1965 2.4722 -1.8039 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4027 4.3232 0.5438 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9415 0.4519 -1.1629 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1097 0.9954 0.5692 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7848 1.8562 -0.5060 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3199 -1.5573 0.5625 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7240 0.4102 -0.5915 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2530 -2.9942 0.3821 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7011 -1.6707 -0.4448 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8865 -4.0476 -1.1126 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4940 -2.8602 -2.2773 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6255 -3.9081 -1.4062 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3453 -3.6696 1.4407 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0710 -3.5391 1.0736 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2503 -2.2336 1.9451 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0407 0.8356 -0.5730 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6040 -3.2374 0.8377 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4352 0.5214 -0.7375 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0570 -3.5242 0.6592 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4742 -1.6464 -0.1281 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 13 2 0 0 0 0
3 14 2 0 0 0 0
4 16 1 0 0 0 0
4 25 1 0 0 0 0
5 9 1 0 0 0 0
5 11 1 0 0 0 0
5 14 1 0 0 0 0
6 8 1 0 0 0 0
6 13 1 0 0 0 0
6 37 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
7 15 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 31 1 0 0 0 0
9 12 1 0 0 0 0
9 32 1 0 0 0 0
10 11 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
14 16 1 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 20 1 0 0 0 0
17 40 1 0 0 0 0
18 21 2 0 0 0 0
18 41 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
19 22 1 0 0 0 0
20 42 1 0 0 0 0
21 43 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
22 44 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
26 28 1 0 0 0 0
26 51 1 0 0 0 0
27 29 2 0 0 0 0
27 52 1 0 0 0 0
28 30 2 0 0 0 0
28 53 1 0 0 0 0
29 30 1 0 0 0 0
29 54 1 0 0 0 0
30 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4aR,7aR)-5-(2-phenoxyacetyl)-3-(4-propan-2-ylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
4.2 InChl
InChI=1S/C23H25N3O4/c1-15(2)16-8-10-17(11-9-16)26-22(28)21-19(24-23(26)29)12-13-25(21)20(27)14-30-18-6-4-3-5-7-18/h3-11,15,19,21H,12-14H2,1-2H3,(H,24,29)/t19-,21-/m1/s1
4.3 InChlKey
JALWDCBKSUPKSF-TZIWHRDSSA-N
4.4 Canonical SMILES
CC(C)C1=CC=C(C=C1)N2C(=O)[C@H]3[C@@H](CCN3C(=O)COC4=CC=CC=C4)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
