3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 31 0 1 0 0 0 0 0999 V2000
0.2284 -0.2973 0.4695 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8852 2.0564 0.3304 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3239 1.7628 -1.2288 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2305 -1.7123 1.8911 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6616 -0.2634 -2.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0643 -2.1498 -0.3268 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3095 1.0298 0.3880 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6636 1.0243 1.0821 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6477 2.0136 1.0479 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6789 0.0986 0.3928 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5514 -0.3402 0.1162 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3514 0.8018 0.0382 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8746 0.4946 -1.0611 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2910 -1.3597 0.5800 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0950 -1.5947 -0.1614 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6841 0.6953 -0.3603 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4315 -1.7019 -0.5467 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2234 -0.5580 -0.6512 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4172 1.2870 -0.6740 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5405 0.7187 2.1288 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0641 2.0458 1.0982 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2307 3.0261 1.0402 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8602 1.7417 2.0899 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6626 0.2070 0.8691 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4824 -2.4894 -0.0910 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3103 1.5800 -0.4358 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8550 -2.6768 -0.7698 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2626 -0.6439 -0.9553 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4455 1.9860 -2.1762 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9828 -2.6547 2.0046 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 11 1 0 0 0 0
2 9 1 0 0 0 0
2 12 1 0 0 0 0
3 13 1 0 0 0 0
3 29 1 0 0 0 0
4 14 1 0 0 0 0
4 30 1 0 0 0 0
5 13 2 0 0 0 0
6 14 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 19 1 0 0 0 0
8 10 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 13 1 0 0 0 0
10 14 1 0 0 0 0
10 24 1 0 0 0 0
11 12 1 0 0 0 0
11 15 2 0 0 0 0
12 16 2 0 0 0 0
15 17 1 0 0 0 0
15 25 1 0 0 0 0
16 18 1 0 0 0 0
16 26 1 0 0 0 0
17 18 2 0 0 0 0
17 27 1 0 0 0 0
18 28 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanedioic acid
4.2 InChl
InChI=1S/C12H12O6/c13-11(14)8(12(15)16)5-7-6-17-9-3-1-2-4-10(9)18-7/h1-4,7-8H,5-6H2,(H,13,14)(H,15,16)/t7-/m0/s1
4.3 InChlKey
LLURXEPIGQJFOJ-ZETCQYMHSA-N
4.4 Canonical SMILES
C1[C@@H](OC2=CC=CC=C2O1)CC(C(=O)O)C(=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
