3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 56 0 1 0 0 0 0 0999 V2000
-2.7821 -0.4949 -1.3621 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2410 -2.5500 -0.4099 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4435 3.1471 -2.2693 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9895 1.1272 1.5725 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3733 -0.9688 0.9511 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0099 1.2781 0.0217 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9392 -1.7722 -0.6961 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2699 3.6635 -0.7603 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5252 0.3445 -1.5827 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7874 -0.4525 -1.5568 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3128 1.4929 -0.5761 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7992 0.4984 -0.9308 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5798 -0.6723 -1.2217 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4355 -1.7143 -0.7955 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6277 -2.8981 -0.1332 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3671 1.7469 0.4694 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0041 -0.1374 -0.2580 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2912 2.8493 -1.3388 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2092 -3.1910 1.3009 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3253 -4.2041 -0.8625 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8989 3.0238 0.2994 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7175 -4.6071 1.5186 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5152 -5.3089 0.1779 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9660 0.8909 0.3255 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8063 0.9518 1.5155 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8872 3.5401 1.1147 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8076 1.4493 2.3561 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3466 2.7314 2.1543 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1593 0.2366 0.9763 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7174 0.7057 -2.6002 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0898 -0.7493 -2.5682 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1639 1.1778 -1.7125 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9051 0.7257 0.8740 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7098 -2.7149 -0.1608 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6898 -0.8035 0.5551 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5328 -0.7648 -0.9871 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6550 -2.4873 2.0111 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1267 -3.1665 1.4565 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3092 -4.2587 -1.2658 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9999 -4.3408 -1.7153 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7856 -4.5863 1.7663 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1966 -5.1154 2.3355 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6282 -5.9515 0.2085 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3728 -5.9459 -0.0626 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4869 4.6085 -1.0544 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3335 1.5525 -0.4666 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4657 1.4945 1.0904 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3876 -0.0320 1.6918 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2888 4.5359 0.9656 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1706 0.8392 3.1791 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1218 3.0982 2.8217 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7662 0.6880 1.9803 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 29 1 0 0 0 0
4 52 1 0 0 0 0
5 29 2 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
6 33 1 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
8 18 1 0 0 0 0
8 21 1 0 0 0 0
8 45 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 30 1 0 0 0 0
10 12 1 0 0 0 0
10 14 1 0 0 0 0
10 31 1 0 0 0 0
11 16 1 0 0 0 0
11 18 1 0 0 0 0
12 17 1 0 0 0 0
12 32 1 0 0 0 0
15 19 1 0 0 0 0
15 20 1 0 0 0 0
15 34 1 0 0 0 0
16 21 1 0 0 0 0
16 25 2 0 0 0 0
17 24 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
19 22 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
20 23 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
21 26 2 0 0 0 0
22 23 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
24 29 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
25 27 1 0 0 0 0
25 48 1 0 0 0 0
26 28 1 0 0 0 0
26 49 1 0 0 0 0
27 28 2 0 0 0 0
27 50 1 0 0 0 0
28 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[(1S,3S,3aR,6aS)-5-cyclopentyl-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/C21H23N3O5/c25-15(26)10-9-14-16-17(19(28)24(18(16)27)11-5-1-2-6-11)21(23-14)12-7-3-4-8-13(12)22-20(21)29/h3-4,7-8,11,14,16-17,23H,1-2,5-6,9-10H2,(H,22,29)(H,25,26)/t14-,16+,17-,21+/m0/s1
4.3 InChlKey
DDGWAHPPTDOPLD-YHXHNGJMSA-N
4.4 Canonical SMILES
C1CCC(C1)N2C(=O)[C@@H]3[C@@H](N[C@@]4([C@@H]3C2=O)C5=CC=CC=C5NC4=O)CCC(=O)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
