3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 54 0 1 0 0 0 0 0999 V2000
-0.3578 0.2146 1.7939 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3578 1.1522 -2.4410 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9505 -2.2057 0.2538 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0120 -3.3614 0.5721 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7130 1.6593 -0.2770 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6836 -0.0092 -0.5187 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6160 1.9166 0.6397 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2855 2.4099 1.9210 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9936 2.0299 0.2887 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7394 1.9520 1.7854 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0607 0.7199 -1.7539 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8541 0.6062 0.7401 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5108 1.1644 -1.5523 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0716 -1.2520 -0.6063 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5213 -1.0662 -0.1411 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9101 -0.0638 -3.0548 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6061 -2.3950 0.1374 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2427 0.1053 -0.8222 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6467 0.2707 -0.2968 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8719 1.0937 0.7961 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6889 -0.4034 -0.9152 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6662 -3.2357 0.9435 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1704 1.2466 1.2823 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9873 -0.2505 -0.4288 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1354 -2.8729 0.9839 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2280 0.5745 0.6700 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9462 2.6778 0.2236 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8216 2.0430 2.8407 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2589 3.5064 1.9465 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2194 3.0529 -0.0307 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7860 1.3606 -0.0574 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4347 2.5653 2.3648 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8285 0.9136 2.1272 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4392 1.6221 -1.8112 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1071 -1.6155 -1.6339 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5721 -0.9508 0.9484 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0780 -1.9915 -0.3469 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1372 -0.2987 -3.2690 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4928 -0.9917 -3.0412 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2744 0.5292 -3.9019 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7050 1.0476 -0.6669 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2701 -0.0510 -1.9079 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0544 1.6192 1.2815 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5112 -1.0495 -1.7701 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2796 -3.3271 1.9645 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5341 -4.1875 0.4171 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3577 1.8884 2.1383 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8110 -0.7744 -0.9051 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7139 -3.6392 1.5072 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2806 -1.9122 1.4894 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5322 -2.7603 -0.0304 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2389 0.6931 1.0488 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 13 2 0 0 0 0
3 17 1 0 0 0 0
3 22 1 0 0 0 0
4 17 2 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 13 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
6 14 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 27 1 0 0 0 0
8 10 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 10 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 13 1 0 0 0 0
11 16 1 0 0 0 0
11 34 1 0 0 0 0
14 15 1 0 0 0 0
14 17 1 0 0 0 0
14 35 1 0 0 0 0
15 18 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
18 19 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 23 1 0 0 0 0
20 43 1 0 0 0 0
21 24 2 0 0 0 0
21 44 1 0 0 0 0
22 25 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
23 26 2 0 0 0 0
23 47 1 0 0 0 0
24 26 1 0 0 0 0
24 48 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
26 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl (2S)-2-[(3S,8aS)-3-methyl-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl]-4-phenylbutanoate
4.2 InChl
InChI=1S/C20H26N2O4/c1-3-26-20(25)17(12-11-15-8-5-4-6-9-15)22-14(2)18(23)21-13-7-10-16(21)19(22)24/h4-6,8-9,14,16-17H,3,7,10-13H2,1-2H3/t14-,16-,17-/m0/s1
4.3 InChlKey
BMZHNHHJUGMMLV-XIRDDKMYSA-N
4.4 Canonical SMILES
CCOC(=O)C(CCC1=CC=CC=C1)N2C(C(=O)N3CCCC3C2=O)C
4.5 lsomeric SMILES
CCOC(=O)[C@H](CCC1=CC=CC=C1)N2[C@H](C(=O)N3CCC[C@H]3C2=O)C
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
