3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 36 0 1 0 0 0 0 0999 V2000
-1.3212 -2.0822 0.9257 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7597 1.7731 0.5637 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4637 0.1245 -0.7778 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5000 1.4493 0.8509 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0249 -0.4106 0.1451 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5299 -1.6151 -0.4242 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0259 -1.3898 -0.4424 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1353 0.1368 -0.6263 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1583 -0.6433 0.9326 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0496 -2.6469 0.5138 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9047 0.6523 0.1028 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3663 -0.0149 0.3375 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4214 0.6602 -0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7160 1.2903 0.6835 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1505 -0.7305 -0.5670 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8501 1.8800 0.1249 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2845 -0.1410 -1.1258 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6344 1.1642 -0.7797 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7655 0.5438 -0.3563 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1085 -1.7024 -1.4327 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5161 -1.9437 -1.2493 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4904 -1.7017 0.5019 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0376 0.4259 -1.6794 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9881 -0.3135 1.9638 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2132 -3.6168 0.0368 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5568 -2.7894 1.4152 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1139 1.8582 1.3878 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8992 -1.7430 -0.8702 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1225 2.8962 0.3942 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8934 -0.6967 -1.8330 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5169 1.6234 -1.2154 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5046 0.0467 -0.9901 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9396 0.2498 0.6831 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8717 1.6262 -0.4753 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 10 1 0 0 0 0
2 11 2 0 0 0 0
3 13 1 0 0 0 0
3 19 1 0 0 0 0
4 13 2 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 11 1 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 20 1 0 0 0 0
7 8 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
8 23 1 0 0 0 0
9 12 1 0 0 0 0
9 24 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
12 14 2 0 0 0 0
12 15 1 0 0 0 0
14 16 1 0 0 0 0
14 27 1 0 0 0 0
15 17 2 0 0 0 0
15 28 1 0 0 0 0
16 18 2 0 0 0 0
16 29 1 0 0 0 0
17 18 1 0 0 0 0
17 30 1 0 0 0 0
18 31 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (3R,7aS)-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylate
4.2 InChl
InChI=1S/C14H15NO4/c1-18-14(17)11-7-10-8-19-13(15(10)12(11)16)9-5-3-2-4-6-9/h2-6,10-11,13H,7-8H2,1H3/t10-,11?,13+/m0/s1
4.3 InChlKey
YWEWUMPGZRYRBN-CCQDYZPNSA-N
4.4 Canonical SMILES
COC(=O)C1CC2COC(N2C1=O)C3=CC=CC=C3
4.5 lsomeric SMILES
COC(=O)C1C[C@H]2CO[C@@H](N2C1=O)C3=CC=CC=C3
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
