3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 61 0 1 0 0 0 0 0999 V2000
-1.1206 -5.3643 -1.3451 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.0386 -1.1266 2.6086 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8074 2.9739 1.5312 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8667 -3.1213 1.6020 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9171 2.8035 -0.9687 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0328 1.8946 -2.1513 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4894 -0.7453 -0.1457 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4251 1.0776 2.1247 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0435 -3.7456 0.2703 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7070 2.1296 -3.1570 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1927 -0.5866 1.8494 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3901 -1.4161 0.5771 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8158 0.7780 1.5409 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3008 0.6946 0.0969 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2310 -0.2816 2.2469 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1984 -1.7044 -0.3028 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6966 1.7706 1.7224 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5968 1.4645 -0.1279 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8953 -2.8439 0.9137 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0501 -3.0848 -0.4408 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0369 1.4014 -1.5866 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6922 1.7250 2.4047 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6910 -0.8533 -0.9380 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9570 -3.6624 -1.1897 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7214 -1.4117 -1.7022 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5795 1.7706 1.1945 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8532 -2.8050 -1.8269 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3091 2.1866 -1.8384 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3175 2.6812 0.1708 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6661 0.9017 1.0938 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1421 2.7232 -0.9533 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4908 0.9436 -0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2288 1.8543 -1.0539 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1260 0.9784 -2.1891 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7015 -1.0228 2.7181 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6194 0.9992 2.2529 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5391 1.0867 -0.5886 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4716 -0.9595 -1.1412 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3944 1.0715 0.5166 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4533 2.5127 0.1647 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1299 -4.7544 0.3081 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2516 1.8080 -2.2353 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2255 0.3661 -1.8928 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5075 2.7469 2.7579 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1879 1.1867 3.2214 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6023 0.2233 -0.8579 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4282 -0.7602 -2.2093 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6664 -3.2020 -2.4300 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4819 3.3713 0.2356 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8795 0.1853 1.8827 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1872 1.6127 -3.8591 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5438 2.6100 -3.4706 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9339 3.4355 -1.7469 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3158 0.2397 -0.0447 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6586 1.1493 -3.1304 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8386 1.1683 -1.3794 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7793 -0.0606 -2.2020 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
2 15 2 0 0 0 0
3 17 2 0 0 0 0
4 19 2 0 0 0 0
5 28 2 0 0 0 0
6 33 1 0 0 0 0
6 34 1 0 0 0 0
7 12 1 0 0 0 0
7 14 1 0 0 0 0
7 38 1 0 0 0 0
8 15 1 0 0 0 0
8 17 1 0 0 0 0
8 22 1 0 0 0 0
9 19 1 0 0 0 0
9 20 1 0 0 0 0
9 41 1 0 0 0 0
10 28 1 0 0 0 0
10 51 1 0 0 0 0
10 52 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 15 1 0 0 0 0
11 35 1 0 0 0 0
12 16 1 0 0 0 0
12 19 1 0 0 0 0
13 14 1 0 0 0 0
13 17 1 0 0 0 0
13 36 1 0 0 0 0
14 18 1 0 0 0 0
14 37 1 0 0 0 0
16 20 2 0 0 0 0
16 23 1 0 0 0 0
18 21 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
20 24 1 0 0 0 0
21 28 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
22 26 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
23 25 2 0 0 0 0
23 46 1 0 0 0 0
24 27 2 0 0 0 0
25 27 1 0 0 0 0
25 47 1 0 0 0 0
26 29 2 0 0 0 0
26 30 1 0 0 0 0
27 48 1 0 0 0 0
29 31 1 0 0 0 0
29 49 1 0 0 0 0
30 32 2 0 0 0 0
30 50 1 0 0 0 0
31 33 2 0 0 0 0
31 53 1 0 0 0 0
32 33 1 0 0 0 0
32 54 1 0 0 0 0
34 55 1 0 0 0 0
34 56 1 0 0 0 0
34 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[(1R,3S,3aR,6aS)-7'-chloro-5-[(4-methoxyphenyl)methyl]-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide
4.2 InChl
InChI=1S/C24H23ClN4O5/c1-34-13-7-5-12(6-8-13)11-29-21(31)18-16(9-10-17(26)30)28-24(19(18)22(29)32)14-3-2-4-15(25)20(14)27-23(24)33/h2-8,16,18-19,28H,9-11H2,1H3,(H2,26,30)(H,27,33)/t16-,18-,19+,24-/m1/s1
4.3 InChlKey
VRQNZLXFCFAANY-SYSFZUQMSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)CN2C(=O)[C@@H]3[C@H](N[C@@]4([C@@H]3C2=O)C5=C(C(=CC=C5)Cl)NC4=O)CCC(=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
