3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 34 0 0 0 0 0 0 0999 V2000
-2.3594 1.5865 -0.2743 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0181 -0.1867 -0.2130 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7182 -1.1496 0.0405 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3931 -2.3516 -0.1739 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7325 -2.8787 0.1587 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6939 -0.4764 0.1132 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7974 1.6376 -0.1083 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2721 0.6150 -0.0879 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6737 1.1768 0.1039 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4173 0.5966 -0.1776 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6803 -0.7130 -0.0718 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8675 1.4015 1.6065 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6481 2.0586 -0.6766 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0865 -1.1657 -0.1413 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0686 1.0907 -0.1922 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9615 0.2422 -0.0857 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5475 -1.6709 0.0504 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3635 -0.3182 0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6734 0.4251 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0125 0.0801 0.1018 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1895 0.7674 2.1887 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8863 1.1472 1.9177 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6533 2.4391 1.8838 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5212 1.9021 -1.7544 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4708 3.1218 -0.4820 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6890 1.8170 -0.4363 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0934 2.1598 -0.2891 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4734 1.6061 -0.1776 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2975 -0.8614 0.9772 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3494 -1.0229 -0.8104 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7286 -0.7402 0.1989 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1430 0.7622 0.9473 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1970 0.5972 -0.8447 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 9 1 0 0 0 0
2 14 1 0 0 0 0
3 16 1 0 0 0 0
3 17 1 0 0 0 0
4 14 2 0 0 0 0
5 17 2 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 19 2 0 0 0 0
8 16 1 0 0 0 0
8 18 1 0 0 0 0
8 28 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
10 11 2 0 0 0 0
10 15 1 0 0 0 0
11 14 1 0 0 0 0
11 17 1 0 0 0 0
12 21 1 0 0 0 0
12 22 1 0 0 0 0
12 23 1 0 0 0 0
13 24 1 0 0 0 0
13 25 1 0 0 0 0
13 26 1 0 0 0 0
15 16 2 0 0 0 0
15 27 1 0 0 0 0
18 19 1 0 0 0 0
18 29 1 0 0 0 0
18 30 1 0 0 0 0
20 31 1 0 0 0 0
20 32 1 0 0 0 0
20 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 2-[(2,2-dimethyl-4,5-dioxopyrano[4,3-d][1,3]dioxin-7-yl)amino]acetate
4.2 InChl
InChI=1S/C12H13NO7/c1-12(2)19-6-4-7(13-5-8(14)17-3)18-10(15)9(6)11(16)20-12/h4,13H,5H2,1-3H3
4.3 InChlKey
NHEBUZKZJCTHKB-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(OC2=C(C(=O)OC(=C2)NCC(=O)OC)C(=O)O1)C
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
