3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 33 0 1 0 0 0 0 0999 V2000
1.2343 -1.0507 -0.6799 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3126 1.2518 0.0126 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4966 -0.3412 2.6001 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1187 -0.0660 0.2904 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6869 -1.4782 1.8540 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8435 2.6206 1.4681 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4823 -0.5380 -1.3499 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4912 -0.4186 -2.4295 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5423 -2.4360 0.8101 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1301 -0.3852 0.2153 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0434 1.1323 -0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5407 -0.9487 -0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6805 -0.8017 1.6171 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8095 1.7682 0.5900 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1257 -0.6165 -1.4034 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5521 1.7749 0.4997 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6458 1.0852 -0.2547 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3047 1.3705 -1.4280 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2427 0.3275 -1.6158 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0903 -0.5208 -0.5439 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7554 -1.7295 -0.1952 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9080 1.6288 0.4445 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0472 1.3855 -1.0801 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2312 -0.5640 0.7175 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5341 -2.0431 0.0354 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3479 -0.6685 -0.5631 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5966 2.8549 0.3203 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6461 1.5748 1.5729 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1316 2.2227 -2.0695 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1891 -0.6173 3.4897 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9410 0.2127 -2.4328 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8695 -0.3131 -2.2227 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5359 -2.0544 -0.9051 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 26 1 0 0 0 0
2 14 1 0 0 0 0
2 16 1 0 0 0 0
3 13 1 0 0 0 0
3 30 1 0 0 0 0
4 17 1 0 0 0 0
4 20 1 0 0 0 0
5 13 2 0 0 0 0
6 14 2 0 0 0 0
7 15 1 0 0 0 0
7 32 1 0 0 0 0
8 15 2 0 0 0 0
9 21 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
11 14 1 0 0 0 0
11 22 1 0 0 0 0
11 23 1 0 0 0 0
12 15 1 0 0 0 0
12 24 1 0 0 0 0
12 25 1 0 0 0 0
16 17 1 0 0 0 0
16 27 1 0 0 0 0
16 28 1 0 0 0 0
17 18 2 0 0 0 0
18 19 1 0 0 0 0
18 29 1 0 0 0 0
19 20 2 0 0 0 0
19 31 1 0 0 0 0
20 21 1 0 0 0 0
21 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[2-[(5-formylfuran-2-yl)methoxy]-2-oxoethyl]-2-hydroxybutanedioic acid
4.2 InChl
InChI=1S/C12H12O9/c13-5-7-1-2-8(21-7)6-20-10(16)4-12(19,11(17)18)3-9(14)15/h1-2,5,19H,3-4,6H2,(H,14,15)(H,17,18)
4.3 InChlKey
FYDIRKLRXHXXHY-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=C(OC(=C1)C=O)COC(=O)CC(CC(=O)O)(C(=O)O)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
