3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
29 31 0 1 0 0 0 0 0999 V2000
2.6610 1.3279 0.6567 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2391 -1.3983 -0.6643 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8801 -0.4914 0.8614 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3335 0.4251 -1.2155 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4757 2.1425 0.2711 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3190 0.0753 -0.8722 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1232 -0.8649 0.0323 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1480 -0.4416 -0.8727 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6171 1.4785 -0.3195 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5824 -0.0010 1.1883 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1757 -1.9543 0.3844 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0462 -1.7307 -0.1058 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1552 0.4967 -0.2835 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8047 1.6771 0.2325 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5791 0.1540 -0.2941 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2463 -0.8949 1.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7029 0.0237 -1.9013 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4399 -0.6676 -1.9066 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0096 2.1197 -1.1162 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8660 0.0150 2.0179 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5670 -0.2778 1.5768 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4429 -2.8252 0.9660 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8743 -2.4134 0.0295 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6204 3.0498 0.7017 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5207 2.3680 0.6626 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7320 -1.9692 -0.0501 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9032 -0.0199 0.9840 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3555 -1.3975 1.9657 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5164 -1.5968 0.2063 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 7 1 0 0 0 0
2 26 1 0 0 0 0
3 15 1 0 0 0 0
3 16 1 0 0 0 0
4 15 2 0 0 0 0
5 9 1 0 0 0 0
5 14 1 0 0 0 0
5 24 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 17 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
8 18 1 0 0 0 0
9 19 1 0 0 0 0
10 20 1 0 0 0 0
10 21 1 0 0 0 0
11 12 2 0 0 0 0
11 22 1 0 0 0 0
12 23 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
14 25 1 0 0 0 0
16 27 1 0 0 0 0
16 28 1 0 0 0 0
16 29 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 4-hydroxy-2-oxa-10-azatricyclo[5.3.1.04,11]undeca-5,8-diene-8-carboxylate
4.2 InChl
InChI=1S/C11H13NO4/c1-15-10(13)7-4-12-9-8-6(7)2-3-11(8,14)5-16-9/h2-4,6,8-9,12,14H,5H2,1H3
4.3 InChlKey
QIGMCZARMNNIKC-UHFFFAOYSA-N
4.4 Canonical SMILES
COC(=O)C1=CNC2C3C1C=CC3(CO2)O
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
