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
2.6478 -0.2366 -0.1308 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7238 -0.9555 0.3092 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0150 -0.8592 -1.6292 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8596 -0.1943 -1.8590 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1616 -1.5671 -0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9395 -1.7055 0.2130 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7045 1.0526 -0.2387 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6901 1.0720 -0.2117 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4357 -0.0999 -0.7484 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4724 -0.0595 -0.6924 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5225 -1.5169 0.6713 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1702 -2.4156 0.7752 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0297 -2.6660 1.3890 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1186 -0.7453 0.1737 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4263 2.1509 0.2288 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3626 2.1896 0.2829 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7536 3.2684 0.7233 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6408 3.2878 0.7503 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2979 -1.9861 -1.0111 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9132 -2.2993 -0.7090 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9590 -2.5157 0.7660 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2105 -0.8867 0.0976 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4454 -1.0702 1.6687 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5817 -3.4099 0.9775 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2280 -2.5568 0.2373 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9206 -1.9431 1.7319 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9375 -3.2748 1.3393 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1608 -3.3328 1.4032 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0227 -2.1211 2.3395 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0673 -1.2915 0.2024 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1252 -0.1298 -0.7306 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0905 -0.0570 1.0259 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5127 2.1747 0.2090 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4491 2.2170 0.3089 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3153 4.1250 1.0843 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1643 4.1583 1.1344 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 9 1 0 0 0 0
2 6 1 0 0 0 0
2 10 1 0 0 0 0
3 9 2 0 0 0 0
4 10 2 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
5 19 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
6 20 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 15 2 0 0 0 0
8 10 1 0 0 0 0
8 16 2 0 0 0 0
11 21 1 0 0 0 0
11 22 1 0 0 0 0
11 23 1 0 0 0 0
12 24 1 0 0 0 0
12 25 1 0 0 0 0
12 26 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
15 17 1 0 0 0 0
15 33 1 0 0 0 0
16 18 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
dipropan-2-yl benzene-1,2-dicarboxylate
4.2 InChl
InChI=1S/C14H18O4/c1-9(2)17-13(15)11-7-5-6-8-12(11)14(16)18-10(3)4/h5-10H,1-4H3
4.3 InChlKey
QWDBCIAVABMJPP-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)OC(=O)C1=CC=CC=C1C(=O)OC(C)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
