3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 46 0 0 0 0 0 0 0999 V2000
-3.3821 -0.1289 -0.3971 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4235 2.8445 -0.5648 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1746 2.2317 0.2734 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7695 -0.4773 0.4717 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6037 0.6227 0.8657 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0712 -3.8656 -1.1501 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8807 -2.5237 -1.4528 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2756 -1.4174 0.2170 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8933 -1.9906 -0.0916 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4746 -1.2559 1.7233 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3690 -2.3023 -0.3777 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7183 2.0955 -0.7196 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4752 0.8012 0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7707 3.2060 -0.2868 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4818 3.8656 -0.1696 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8984 3.4137 -0.4684 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4933 1.7617 0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7279 0.5046 0.8466 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9562 -1.6883 1.1908 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9105 -2.6987 0.7536 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0218 -2.9983 -0.7210 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6555 -1.8877 -1.1568 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0824 -1.5181 0.4626 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8527 -3.0565 0.1616 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6086 -0.8534 2.2549 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3227 -0.5957 1.9391 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6795 -2.2278 2.1881 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2581 -2.3784 -1.4655 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3597 -1.8696 -0.1972 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3501 -3.3126 0.0437 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7523 2.4093 -0.5428 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5736 1.8898 -1.7862 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0201 4.1245 -0.8306 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8828 3.3941 0.7878 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2622 4.7900 -0.7149 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3710 4.0432 0.9064 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9987 3.1934 -1.5375 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6073 4.2017 -0.1913 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5977 1.5329 -1.0356 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2230 2.5296 0.3108 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6059 0.7274 1.9129 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7411 0.1281 0.6678 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9639 -2.0773 1.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8511 -1.4976 2.2651 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0386 -3.6321 1.3105 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9135 -2.2952 0.9414 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1556 -4.0568 -2.1085 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 13 1 0 0 0 0
2 14 1 0 0 0 0
2 15 1 0 0 0 0
3 16 1 0 0 0 0
3 17 1 0 0 0 0
4 18 1 0 0 0 0
4 19 1 0 0 0 0
5 13 2 0 0 0 0
6 21 1 0 0 0 0
6 47 1 0 0 0 0
7 21 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
9 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
10 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 16 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 18 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 20 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 21 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]propanoic acid
4.2 InChl
InChI=1S/C14H26O7/c1-14(2,3)21-13(17)5-7-19-9-11-20-10-8-18-6-4-12(15)16/h4-11H2,1-3H3,(H,15,16)
4.3 InChlKey
VDWZJPCGUNJFEE-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)CCOCCOCCOCCC(=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
