3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
63 69 0 1 0 0 0 0 0999 V2000
-7.0669 0.7519 0.4081 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.1776 -1.7835 -1.3879 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7718 -0.2018 0.5066 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0512 2.2561 -2.9461 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6514 -2.7404 -2.1322 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3884 -2.7542 -0.6217 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4136 2.5428 -0.5114 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1419 -1.3646 -0.2568 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5148 1.5096 -1.2752 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5913 3.0288 2.2817 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1736 0.3870 -1.4376 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1966 1.3380 -0.8107 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1852 0.8616 -0.9371 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0957 2.0864 -0.0681 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0417 0.8454 0.3373 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2581 -1.0602 -1.0259 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7376 -0.2946 -0.1426 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9393 3.1869 -0.2538 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2645 1.7701 -1.8450 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3896 0.9686 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1629 2.9702 0.5836 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6888 0.3336 1.5749 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0716 -2.6396 0.3616 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4145 0.5935 0.8453 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3333 2.2548 0.2053 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7073 -0.0561 2.4513 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3516 3.4339 1.8652 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0590 0.0724 2.0891 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1981 -3.4046 0.0597 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8673 -3.1123 1.2784 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2135 2.3067 1.2883 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7296 1.5659 -0.9582 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3856 -4.6425 0.6746 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6797 -4.3502 1.8932 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4751 1.7017 1.2659 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1973 -2.9412 -0.8951 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4467 -5.1154 1.5913 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9888 0.9559 -0.9950 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8466 1.0240 0.1011 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5367 -2.2842 -3.1606 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1833 0.4291 -2.5343 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8392 1.0660 -1.7905 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1546 1.8123 0.9930 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8624 3.1273 0.1916 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5064 4.1521 0.0463 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2154 3.3056 -1.3092 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4057 1.6910 -1.7222 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6522 0.2277 1.8727 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4504 -0.4635 3.4256 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7162 4.0147 2.5192 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8227 -0.2407 2.7972 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7505 -2.5313 1.5261 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9922 3.2300 3.1873 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0851 1.5116 -1.8298 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2581 -5.2498 0.4472 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4109 -4.7185 2.6069 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1436 1.7542 2.1187 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5924 -6.0794 2.0699 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3003 0.4248 -1.8907 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8201 0.5432 0.0508 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9617 -2.1841 -4.0848 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3381 -3.0115 -3.3198 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9487 -1.3063 -2.8944 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
2 16 2 0 0 0 0
3 17 2 0 0 0 0
4 19 2 0 0 0 0
5 36 1 0 0 0 0
5 40 1 0 0 0 0
6 36 2 0 0 0 0
7 12 1 0 0 0 0
7 14 1 0 0 0 0
7 44 1 0 0 0 0
8 16 1 0 0 0 0
8 17 1 0 0 0 0
8 23 1 0 0 0 0
9 19 1 0 0 0 0
9 20 1 0 0 0 0
9 47 1 0 0 0 0
10 27 1 0 0 0 0
10 31 1 0 0 0 0
10 53 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 16 1 0 0 0 0
11 41 1 0 0 0 0
12 15 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 42 1 0 0 0 0
14 18 1 0 0 0 0
14 43 1 0 0 0 0
15 20 2 0 0 0 0
15 22 1 0 0 0 0
18 21 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
20 24 1 0 0 0 0
21 25 1 0 0 0 0
21 27 2 0 0 0 0
22 26 2 0 0 0 0
22 48 1 0 0 0 0
23 29 1 0 0 0 0
23 30 2 0 0 0 0
24 28 2 0 0 0 0
25 31 1 0 0 0 0
25 32 2 0 0 0 0
26 28 1 0 0 0 0
26 49 1 0 0 0 0
27 50 1 0 0 0 0
28 51 1 0 0 0 0
29 33 2 0 0 0 0
29 36 1 0 0 0 0
30 34 1 0 0 0 0
30 52 1 0 0 0 0
31 35 2 0 0 0 0
32 38 1 0 0 0 0
32 54 1 0 0 0 0
33 37 1 0 0 0 0
33 55 1 0 0 0 0
34 37 2 0 0 0 0
34 56 1 0 0 0 0
35 39 1 0 0 0 0
35 57 1 0 0 0 0
37 58 1 0 0 0 0
38 39 2 0 0 0 0
38 59 1 0 0 0 0
39 60 1 0 0 0 0
40 61 1 0 0 0 0
40 62 1 0 0 0 0
40 63 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 2-[(3aR,6aS)-7'-chloro-1-(1H-indol-3-ylmethyl)-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]benzoate
4.2 InChl
InChI=1S/C30H23ClN4O5/c1-40-28(38)17-8-3-5-12-22(17)35-26(36)23-21(13-15-14-32-20-11-4-2-7-16(15)20)34-30(24(23)27(35)37)18-9-6-10-19(31)25(18)33-29(30)39/h2-12,14,21,23-24,32,34H,13H2,1H3,(H,33,39)/t21?,23-,24+,30?/m1/s1
4.3 InChlKey
YCGSGWVEFHDMJF-QZOIOFRLSA-N
4.4 Canonical SMILES
COC(=O)C1=CC=CC=C1N2C(=O)[C@H]3[C@@H](C2=O)C4(C5=C(C(=CC=C5)Cl)NC4=O)NC3CC6=CNC7=CC=CC=C76
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
