3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 58 0 1 0 0 0 0 0999 V2000
-0.3577 1.5172 -1.6083 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5492 -2.7147 0.3098 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2630 1.2614 1.7711 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3592 -4.2919 -1.0269 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7134 2.2331 0.1959 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4056 -0.0986 0.0901 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4326 -0.6168 1.1214 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8749 -0.5539 -0.5849 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0170 2.7184 1.2396 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2255 -5.4737 0.9411 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3722 -0.0006 -0.9503 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1155 0.5456 0.2815 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2693 -1.5054 -0.7197 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4010 -1.7969 0.2577 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3159 1.3876 -0.0801 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0585 0.4443 -1.1006 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1587 -1.6986 -0.2485 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3083 1.5133 1.1897 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2905 -3.0759 1.0697 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1929 2.6473 0.5037 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4239 1.0885 -0.8549 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2910 -0.4168 -0.4189 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2970 -4.3145 0.1989 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1395 3.6407 0.3464 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3980 2.0769 -1.0302 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2563 3.3426 -0.4348 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8456 0.8397 -0.1742 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1142 -1.5398 -0.5082 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2261 0.9709 -0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4934 -1.4117 -0.3422 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0475 -0.1577 -0.0839 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1274 2.3015 -0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8144 1.1384 0.6804 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9065 0.1858 -1.8897 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3837 -2.0482 -1.6648 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3440 -1.8287 -0.3050 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7113 -0.7268 1.8357 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4018 -3.0892 1.7098 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1556 -3.1497 1.7428 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7294 3.5391 1.7594 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5420 0.1166 -1.3211 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0282 4.6147 0.8090 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2758 1.8653 -1.6351 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0263 4.0946 -0.5850 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2283 1.7276 -0.0748 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7224 -2.5260 -0.7367 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1746 -5.4674 1.9549 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2209 -6.3825 0.4899 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1273 -2.2913 -0.4123 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3256 2.3065 -1.0874 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4783 3.2509 0.4079 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5819 1.1089 1.7521 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9002 1.2179 0.5684 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 17 2 0 0 0 0
3 18 2 0 0 0 0
4 23 2 0 0 0 0
5 29 1 0 0 0 0
5 32 1 0 0 0 0
6 31 1 0 0 0 0
6 33 1 0 0 0 0
7 12 1 0 0 0 0
7 14 1 0 0 0 0
7 37 1 0 0 0 0
8 16 1 0 0 0 0
8 17 1 0 0 0 0
8 22 1 0 0 0 0
9 18 1 0 0 0 0
9 20 1 0 0 0 0
9 40 1 0 0 0 0
10 23 1 0 0 0 0
10 47 1 0 0 0 0
10 48 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 16 1 0 0 0 0
11 34 1 0 0 0 0
12 15 1 0 0 0 0
12 18 1 0 0 0 0
13 14 1 0 0 0 0
13 17 1 0 0 0 0
13 35 1 0 0 0 0
14 19 1 0 0 0 0
14 36 1 0 0 0 0
15 20 1 0 0 0 0
15 21 2 0 0 0 0
19 23 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
20 24 2 0 0 0 0
21 25 1 0 0 0 0
21 41 1 0 0 0 0
22 27 2 0 0 0 0
22 28 1 0 0 0 0
24 26 1 0 0 0 0
24 42 1 0 0 0 0
25 26 2 0 0 0 0
25 43 1 0 0 0 0
26 44 1 0 0 0 0
27 29 1 0 0 0 0
27 45 1 0 0 0 0
28 30 2 0 0 0 0
28 46 1 0 0 0 0
29 31 2 0 0 0 0
30 31 1 0 0 0 0
30 49 1 0 0 0 0
32 33 1 0 0 0 0
32 50 1 0 0 0 0
32 51 1 0 0 0 0
33 52 1 0 0 0 0
33 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(1S,3R,3aR,6aS)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide
4.2 InChl
InChI=1S/C23H20N4O6/c24-17(28)10-14-18-19(23(26-14)12-3-1-2-4-13(12)25-22(23)31)21(30)27(20(18)29)11-5-6-15-16(9-11)33-8-7-32-15/h1-6,9,14,18-19,26H,7-8,10H2,(H2,24,28)(H,25,31)/t14-,18+,19-,23-/m0/s1
4.3 InChlKey
LQIIGBJEKXOORT-ASLVLFSISA-N
4.4 Canonical SMILES
C1COC2=C(O1)C=CC(=C2)N3C(=O)[C@@H]4[C@@H](N[C@]5([C@@H]4C3=O)C6=CC=CC=C6NC5=O)CC(=O)N
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
