3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 68 0 1 0 0 0 0 0999 V2000
-5.0961 4.7734 -1.4078 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.4981 1.9112 1.8742 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3622 -2.4578 0.6485 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7651 1.4727 -1.3794 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5761 -5.6745 -1.6283 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8441 -1.0502 -0.6803 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8181 1.4807 -0.0709 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6898 -0.6993 -0.9094 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2771 -0.1966 1.2189 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7801 2.6467 -1.1706 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8194 -6.6634 0.4332 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0282 0.1486 1.2443 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6719 0.5268 -0.1018 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7498 -1.3573 1.1435 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6543 -1.8316 0.0143 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6739 0.7573 1.5078 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2507 -1.4404 0.9399 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0251 1.1798 0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2399 -3.1099 -0.6945 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9069 1.5754 -0.9550 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0198 2.4177 -0.5872 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7022 0.0698 1.2454 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2189 -4.2976 0.2622 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1673 0.7414 0.7025 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1198 3.2526 -0.6122 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2400 0.5165 -0.1119 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2958 1.5678 0.6925 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2718 2.8131 0.0405 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8381 -5.5904 -0.4320 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7275 0.7701 -0.1009 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6138 -0.2656 -0.3965 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2163 2.0405 0.2040 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9889 -0.0310 -0.3875 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5913 2.2751 0.2133 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4776 1.2395 -0.0825 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2628 -2.3175 -0.9809 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2352 2.8063 0.2508 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6806 0.3431 2.1037 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9858 -1.8612 2.0885 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6680 -1.9731 0.4116 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8483 -0.7353 -1.4870 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2664 -3.0013 -1.1881 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9541 -3.3191 -1.5029 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5548 3.4816 -1.6986 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2186 -0.8421 1.5688 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8980 0.8445 1.9964 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2137 -4.4347 0.7039 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5136 -4.1400 1.0842 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1965 -0.2153 1.2121 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7251 1.4305 -0.4336 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0008 -0.2326 -0.8782 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2032 1.2446 1.1959 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1688 3.4281 0.0543 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0403 -6.5694 1.4195 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5809 -7.5936 0.1058 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1750 -1.2315 -0.6235 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5346 2.8542 0.4376 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8985 3.2856 0.4593 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0867 -3.0084 -1.1883 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6486 -2.2756 -1.8869 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7159 -2.7246 -0.1235 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3295 2.8177 0.2132 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9494 3.0828 1.2714 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8842 3.5312 -0.4916 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
2 16 2 0 0 0 0
3 17 2 0 0 0 0
4 20 2 0 0 0 0
5 29 2 0 0 0 0
6 33 1 0 0 0 0
6 36 1 0 0 0 0
7 35 1 0 0 0 0
7 37 1 0 0 0 0
8 13 1 0 0 0 0
8 15 1 0 0 0 0
8 41 1 0 0 0 0
9 16 1 0 0 0 0
9 17 1 0 0 0 0
9 22 1 0 0 0 0
10 20 1 0 0 0 0
10 21 1 0 0 0 0
10 44 1 0 0 0 0
11 29 1 0 0 0 0
11 54 1 0 0 0 0
11 55 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 16 1 0 0 0 0
12 38 1 0 0 0 0
13 18 1 0 0 0 0
13 20 1 0 0 0 0
14 15 1 0 0 0 0
14 17 1 0 0 0 0
14 39 1 0 0 0 0
15 19 1 0 0 0 0
15 40 1 0 0 0 0
18 21 2 0 0 0 0
18 24 1 0 0 0 0
19 23 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
21 25 1 0 0 0 0
22 26 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
23 29 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
24 27 2 0 0 0 0
24 49 1 0 0 0 0
25 28 2 0 0 0 0
26 30 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
27 28 1 0 0 0 0
27 52 1 0 0 0 0
28 53 1 0 0 0 0
30 31 2 0 0 0 0
30 32 1 0 0 0 0
31 33 1 0 0 0 0
31 56 1 0 0 0 0
32 34 2 0 0 0 0
32 57 1 0 0 0 0
33 35 2 0 0 0 0
34 35 1 0 0 0 0
34 58 1 0 0 0 0
36 59 1 0 0 0 0
36 60 1 0 0 0 0
36 61 1 0 0 0 0
37 62 1 0 0 0 0
37 63 1 0 0 0 0
37 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[(1S,3R,3aR,6aS)-7'-chloro-5-[2-(3,4-dimethoxyphenyl)ethyl]-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/C26H27ClN4O6/c1-36-17-8-6-13(12-18(17)37-2)10-11-31-23(33)20-16(7-9-19(28)32)30-26(21(20)24(31)34)14-4-3-5-15(27)22(14)29-25(26)35/h3-6,8,12,16,20-21,30H,7,9-11H2,1-2H3,(H2,28,32)(H,29,35)/t16-,20+,21-,26-/m0/s1
4.3 InChlKey
YWKGSECTELBOFJ-CPVJYWEUSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)CCN2C(=O)[C@@H]3[C@@H](N[C@]4([C@@H]3C2=O)C5=C(C(=CC=C5)Cl)NC4=O)CCC(=O)N)OC
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
