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
-4.8866 1.1431 0.8187 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6865 -0.6335 0.0496 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5182 -2.5120 0.5785 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5865 -0.5986 -0.1532 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0949 0.1417 -0.2360 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0296 1.2029 -0.6383 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7884 -0.0896 -0.8306 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5675 0.7867 -0.6154 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9433 -1.1233 -0.0852 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5748 1.6972 0.6821 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4738 -1.3462 0.1920 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8936 -1.3286 0.3821 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0615 -0.4102 0.1714 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6992 -0.3655 -1.0683 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5095 0.3986 1.2157 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7850 0.4881 -1.2639 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5953 1.2522 1.0203 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2331 1.2970 -0.2195 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2414 1.9347 -1.4259 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8662 -0.3593 -1.8900 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1375 0.7858 -1.6230 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9422 1.4053 0.0354 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9959 -2.1193 -0.5364 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2077 -1.2173 0.9749 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9784 1.3748 1.5426 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6423 2.7892 0.7068 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6715 0.6884 -0.8752 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9940 -2.2193 -0.2504 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8551 -1.6578 1.4279 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3580 -0.9893 -1.8902 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0196 0.3743 2.1855 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2812 0.5233 -2.2294 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9439 1.8825 1.8332 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0783 1.9618 -0.3718 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 10 1 0 0 0 0
2 11 1 0 0 0 0
2 12 1 0 0 0 0
3 11 2 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 11 1 0 0 0 0
5 7 1 0 0 0 0
5 27 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 19 1 0 0 0 0
7 9 1 0 0 0 0
7 20 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 23 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 13 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
14 16 1 0 0 0 0
14 30 1 0 0 0 0
15 17 2 0 0 0 0
15 31 1 0 0 0 0
16 18 2 0 0 0 0
16 32 1 0 0 0 0
17 18 1 0 0 0 0
17 33 1 0 0 0 0
18 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
benzyl 1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c][1,2]oxazole-5-carboxylate
4.2 InChl
InChI=1S/C13H16N2O3/c16-13(17-8-10-4-2-1-3-5-10)15-6-11-9-18-14-12(11)7-15/h1-5,11-12,14H,6-9H2
4.3 InChlKey
CTIQOBZAVKTZKX-UHFFFAOYSA-N
4.4 Canonical SMILES
C1C2CONC2CN1C(=O)OCC3=CC=CC=C3
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
