3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 62 0 1 0 0 0 0 0999 V2000
-0.0680 -2.5915 1.5029 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7368 1.0196 0.4300 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0073 1.2019 2.3065 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1402 6.2332 -1.7013 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8324 5.3084 -1.0591 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0805 1.3914 0.0013 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6212 -0.9980 0.7821 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7971 -0.4519 0.8505 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3986 -0.2236 1.6531 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5983 0.9430 1.5879 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5019 0.1391 0.6393 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1809 2.0744 0.9300 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4350 -1.4379 1.3259 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7845 0.3706 0.8392 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9255 -0.8923 -0.3737 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6259 -1.8799 0.2388 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6370 3.1409 0.2213 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8345 0.4009 1.3995 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2705 -1.2074 -0.1888 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9201 -1.7928 1.0517 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8738 -1.5650 -1.2384 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2262 4.2369 -0.3926 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2150 -1.4849 -1.4050 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0151 -2.6777 0.4618 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9711 -2.4490 -1.8257 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2591 -2.3636 -1.0115 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9413 -2.1246 -0.9740 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8695 -2.4187 -2.2150 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2207 -2.7391 -1.9981 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6082 5.2896 -1.0790 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3769 -2.4517 -0.7592 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7820 -0.3244 2.6756 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9434 1.2246 2.5899 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7902 2.5668 1.6994 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5552 1.1737 -0.8467 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2510 -2.9095 0.3069 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2412 2.6994 -0.5810 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3438 3.5843 0.9344 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7286 -2.0936 2.0892 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2985 -0.7655 1.0964 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1633 -0.5195 -1.3884 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9566 -1.7151 -1.8165 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7627 -0.5028 1.1526 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9050 3.8167 -1.1424 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8174 4.7295 0.3871 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1826 -1.2258 -1.5968 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9442 -2.5420 1.0270 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7286 -3.7314 0.5674 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6253 -3.4898 -1.8523 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1693 -2.1527 -2.8620 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0001 -3.0602 -1.4194 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6823 -1.3557 -1.1039 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3290 -2.8978 -3.0272 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6961 -3.4677 -2.6502 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7210 -3.2377 -1.4399 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5390 -2.8102 0.2627 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9989 -1.5675 -0.9320 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4162 6.9166 -2.1323 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 18 2 0 0 0 0
4 30 1 0 0 0 0
4 58 1 0 0 0 0
5 30 2 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
6 35 1 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
7 16 1 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
8 43 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
9 32 1 0 0 0 0
10 12 1 0 0 0 0
10 14 1 0 0 0 0
10 33 1 0 0 0 0
11 15 1 0 0 0 0
11 18 1 0 0 0 0
12 17 1 0 0 0 0
12 34 1 0 0 0 0
15 19 1 0 0 0 0
15 23 2 0 0 0 0
16 20 1 0 0 0 0
16 21 1 0 0 0 0
16 36 1 0 0 0 0
17 22 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
19 27 2 0 0 0 0
20 24 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
21 25 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
22 30 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
23 28 1 0 0 0 0
23 46 1 0 0 0 0
24 26 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
25 26 1 0 0 0 0
25 49 1 0 0 0 0
25 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 31 1 0 0 0 0
28 29 2 0 0 0 0
28 53 1 0 0 0 0
29 54 1 0 0 0 0
31 55 1 0 0 0 0
31 56 1 0 0 0 0
31 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[(3aR,6aS)-5-cyclohexyl-7'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid
4.2 InChl
InChI=1S/C23H27N3O5/c1-12-6-5-9-14-19(12)24-22(31)23(14)18-17(15(25-23)10-11-16(27)28)20(29)26(21(18)30)13-7-3-2-4-8-13/h5-6,9,13,15,17-18,25H,2-4,7-8,10-11H2,1H3,(H,24,31)(H,27,28)/t15?,17-,18+,23?/m1/s1
4.3 InChlKey
CNUXTOQYWCNBPK-IBBBCHJRSA-N
4.4 Canonical SMILES
CC1=C2C(=CC=C1)C3([C@H]4[C@@H](C(N3)CCC(=O)O)C(=O)N(C4=O)C5CCCCC5)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
