3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 63 0 1 0 0 0 0 0999 V2000
0.1023 0.6148 2.6714 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2807 -3.2587 0.4492 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5524 1.1344 -0.5493 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3396 1.9600 -1.7510 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3913 -0.9899 -1.1443 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0361 -1.2527 1.6163 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4802 2.2923 -0.4453 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2257 -0.8221 1.2513 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5693 -0.0466 -0.0331 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9068 -2.2482 0.7823 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5379 -2.3386 -0.6003 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9595 -3.3804 -1.5427 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0291 -0.3774 1.9597 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9351 0.5970 0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6022 -2.3394 0.8854 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6559 1.1649 -0.3660 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8126 1.9642 -0.2290 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6628 -3.3352 -2.8998 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0645 -4.7800 -0.9355 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4171 -1.0711 2.0196 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1828 0.0455 0.2513 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8953 2.8216 -0.2456 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2964 0.8918 0.2403 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1535 2.2684 -0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1938 -0.2664 1.0179 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7482 4.2790 -0.5062 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5997 -0.8498 -0.1824 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5091 1.0653 1.2876 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3211 -0.1018 -1.1127 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2304 1.8135 0.3573 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6365 1.2299 -0.8427 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6278 3.3155 -1.4109 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0516 -0.8500 1.9718 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3331 -2.9876 1.4709 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6114 -2.5364 -0.4758 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4436 -0.8988 -1.5142 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1009 -3.1750 -1.7352 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1563 3.2300 -0.6508 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7418 -3.4935 -2.7952 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2741 -4.1175 -3.5610 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5063 -2.3781 -3.4077 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6252 -5.5228 -1.6106 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5509 -4.8719 0.0238 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1124 -5.0584 -0.7760 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8910 -2.0527 2.1416 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4358 -0.5808 3.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3051 -1.0141 0.4464 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2854 0.4810 0.4255 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0428 2.8941 -0.0064 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1022 4.7386 0.2490 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3164 4.4476 -1.4982 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7125 4.7975 -0.4741 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3721 -1.8876 -0.4059 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1961 1.5328 2.2175 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6361 -0.5622 -2.0450 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4401 2.8420 0.6302 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1926 3.7448 -2.2449 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2678 3.3807 -0.5243 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7122 3.9075 -1.3065 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 15 2 0 0 0 0
3 16 2 0 0 0 0
4 31 1 0 0 0 0
4 32 1 0 0 0 0
5 9 1 0 0 0 0
5 11 1 0 0 0 0
5 36 1 0 0 0 0
6 13 1 0 0 0 0
6 15 1 0 0 0 0
6 20 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
7 38 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
8 33 1 0 0 0 0
9 14 1 0 0 0 0
9 16 1 0 0 0 0
10 11 1 0 0 0 0
10 15 1 0 0 0 0
10 34 1 0 0 0 0
11 12 1 0 0 0 0
11 35 1 0 0 0 0
12 18 1 0 0 0 0
12 19 1 0 0 0 0
12 37 1 0 0 0 0
14 17 1 0 0 0 0
14 21 2 0 0 0 0
17 22 2 0 0 0 0
18 39 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 25 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 23 1 0 0 0 0
21 47 1 0 0 0 0
22 24 1 0 0 0 0
22 26 1 0 0 0 0
23 24 2 0 0 0 0
23 48 1 0 0 0 0
24 49 1 0 0 0 0
25 27 2 0 0 0 0
25 28 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
27 29 1 0 0 0 0
27 53 1 0 0 0 0
28 30 2 0 0 0 0
28 54 1 0 0 0 0
29 31 2 0 0 0 0
29 55 1 0 0 0 0
30 31 1 0 0 0 0
30 56 1 0 0 0 0
32 57 1 0 0 0 0
32 58 1 0 0 0 0
32 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,3R,3aR,6aS)-5-[(4-methoxyphenyl)methyl]-7'-methyl-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
4.2 InChl
InChI=1S/C25H27N3O4/c1-13(2)20-18-19(25(27-20)17-7-5-6-14(3)21(17)26-24(25)31)23(30)28(22(18)29)12-15-8-10-16(32-4)11-9-15/h5-11,13,18-20,27H,12H2,1-4H3,(H,26,31)/t18-,19-,20-,25-/m0/s1
4.3 InChlKey
SWVRIMJCONVLAH-GBWYYYKWSA-N
4.4 Canonical SMILES
CC1=C2C(=CC=C1)[C@]3([C@H]4[C@@H]([C@@H](N3)C(C)C)C(=O)N(C4=O)CC5=CC=C(C=C5)OC)C(=O)N2
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
