3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 64 0 1 0 0 0 0 0999 V2000
0.5781 1.2616 2.1949 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0309 -2.7694 0.4712 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6873 1.2981 -1.0967 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6829 -4.9218 0.6622 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8824 2.5906 1.2244 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0252 -1.0909 -1.1611 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6416 -0.6398 1.3424 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4555 2.2321 -0.9605 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2469 -5.7831 -1.2565 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6787 -0.5208 1.1517 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2224 -0.0050 -0.1926 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2279 -1.9610 0.8728 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9585 -2.3416 -0.4076 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6477 0.4870 -0.1035 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5674 0.1655 1.6520 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2840 -1.8707 0.8320 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4958 1.2277 -0.7970 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3387 -3.4537 -1.2367 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7145 1.8021 -0.5609 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7937 -0.1494 0.3427 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0191 -0.2470 1.5686 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8914 2.5240 -0.5952 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2899 -4.7703 -0.4910 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9994 0.5592 0.3188 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0475 1.8850 -0.1464 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6024 0.4647 0.3824 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9465 3.9268 -1.0879 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2517 -0.0991 0.7950 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5071 1.8515 0.2652 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2452 -0.2763 -0.6094 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0546 2.4970 -0.8435 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7927 0.3694 -1.7181 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6972 1.7559 -1.8353 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8310 4.0017 1.0239 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4311 -0.5204 1.9491 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4989 -2.6111 1.7126 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9838 -2.6366 -0.1478 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1314 -0.9604 -1.6374 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6703 -3.1994 -1.5806 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9444 -3.6127 -2.1391 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2674 3.1533 -1.3376 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7545 -1.1707 0.7070 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6123 -1.1427 1.7912 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0697 0.3876 2.4611 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9980 2.4145 -0.1528 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9599 4.3384 -1.0327 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6272 3.9764 -2.1341 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2973 4.5692 -0.4840 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4265 0.1444 1.8477 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1157 0.2304 0.2079 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1924 -1.1881 0.6937 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3419 -6.7228 -0.8859 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5656 -5.6337 -2.2086 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3289 -1.3569 -0.5321 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0186 3.5690 -1.0028 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2931 -0.2076 -2.4903 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1236 2.2575 -2.6993 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8320 4.4460 1.0170 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2517 4.2612 0.1312 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3001 4.4288 1.8811 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 16 2 0 0 0 0
3 17 2 0 0 0 0
4 23 2 0 0 0 0
5 29 1 0 0 0 0
5 34 1 0 0 0 0
6 11 1 0 0 0 0
6 13 1 0 0 0 0
6 38 1 0 0 0 0
7 15 1 0 0 0 0
7 16 1 0 0 0 0
7 21 1 0 0 0 0
8 17 1 0 0 0 0
8 19 1 0 0 0 0
8 41 1 0 0 0 0
9 23 1 0 0 0 0
9 52 1 0 0 0 0
9 53 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 15 1 0 0 0 0
10 35 1 0 0 0 0
11 14 1 0 0 0 0
11 17 1 0 0 0 0
12 13 1 0 0 0 0
12 16 1 0 0 0 0
12 36 1 0 0 0 0
13 18 1 0 0 0 0
13 37 1 0 0 0 0
14 19 1 0 0 0 0
14 20 2 0 0 0 0
18 23 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
19 22 2 0 0 0 0
20 24 1 0 0 0 0
20 42 1 0 0 0 0
21 26 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
22 25 1 0 0 0 0
22 27 1 0 0 0 0
24 25 2 0 0 0 0
24 28 1 0 0 0 0
25 45 1 0 0 0 0
26 29 1 0 0 0 0
26 30 2 0 0 0 0
27 46 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
28 49 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
29 31 2 0 0 0 0
30 32 1 0 0 0 0
30 54 1 0 0 0 0
31 33 1 0 0 0 0
31 55 1 0 0 0 0
32 33 2 0 0 0 0
32 56 1 0 0 0 0
33 57 1 0 0 0 0
34 58 1 0 0 0 0
34 59 1 0 0 0 0
34 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(3aR,6aS)-5-[(2-methoxyphenyl)methyl]-5',7'-dimethyl-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/C25H26N4O5/c1-12-8-13(2)21-15(9-12)25(24(33)27-21)20-19(16(28-25)10-18(26)30)22(31)29(23(20)32)11-14-6-4-5-7-17(14)34-3/h4-9,16,19-20,28H,10-11H2,1-3H3,(H2,26,30)(H,27,33)/t16?,19-,20+,25?/m1/s1
4.3 InChlKey
UVLDJCCGURYQSV-KMXYGCORSA-N
4.4 Canonical SMILES
CC1=CC(=C2C(=C1)C3([C@H]4[C@@H](C(N3)CC(=O)N)C(=O)N(C4=O)CC5=CC=CC=C5OC)C(=O)N2)C
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
