3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 36 0 0 0 0 0 0 0999 V2000
-2.1249 -0.4862 -0.2773 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3207 -0.3067 -0.1000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0364 0.2539 1.9006 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7182 -0.7477 1.4925 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8228 1.3935 0.1938 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5583 1.2063 0.1357 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3527 -2.3705 -1.1218 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2570 -1.6312 -0.6173 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0019 -1.5495 0.1097 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0196 -1.5038 0.2579 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3837 2.5905 -0.2515 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3784 2.2162 -0.3678 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7059 0.3576 0.7135 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1743 -0.0326 0.5926 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2960 -3.5125 -0.7895 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0437 -2.8910 -0.3032 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5635 3.6003 -0.7549 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8175 3.4132 -0.8130 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4348 -2.7644 -1.5744 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8070 -1.7209 -1.8795 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8948 -0.7495 -0.4825 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9619 -1.6303 -1.6735 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9099 -1.1235 0.5519 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4988 -2.1785 0.8532 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3583 -2.3647 0.1062 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3070 -1.4510 1.3144 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4585 2.7484 -0.2113 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4589 2.1090 -0.4138 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2355 -3.1364 -0.3722 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5305 -4.0856 -1.6918 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8450 -4.1945 -0.0616 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4350 -3.7854 -0.4699 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9270 -2.9568 -0.9461 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3806 -2.8935 0.7383 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0000 4.5327 -1.1008 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4560 4.2011 -1.2019 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 13 1 0 0 0 0
2 10 1 0 0 0 0
2 14 1 0 0 0 0
3 13 2 0 0 0 0
4 14 2 0 0 0 0
5 6 1 0 0 0 0
5 11 2 0 0 0 0
5 13 1 0 0 0 0
6 12 2 0 0 0 0
6 14 1 0 0 0 0
7 9 1 0 0 0 0
7 15 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
8 10 1 0 0 0 0
8 16 1 0 0 0 0
8 21 1 0 0 0 0
8 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
11 17 1 0 0 0 0
11 27 1 0 0 0 0
12 18 1 0 0 0 0
12 28 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
17 18 2 0 0 0 0
17 35 1 0 0 0 0
18 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
dipropyl benzene-1,2-dicarboxylate
4.2 InChl
InChI=1S/C14H18O4/c1-3-9-17-13(15)11-7-5-6-8-12(11)14(16)18-10-4-2/h5-8H,3-4,9-10H2,1-2H3
4.3 InChlKey
MQHNKCZKNAJROC-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCOC(=O)C1=CC=CC=C1C(=O)OCCC
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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 白芍 |
White peony root |
Radix Paeoniae Alba |
7. 相关靶点
8. 相关疾病
