3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 48 0 0 0 0 0 0 0999 V2000
0.9015 1.4290 0.1520 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6858 -1.5480 -0.2418 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1570 -0.0736 1.5380 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3486 -1.2623 1.3241 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6853 1.3650 0.2890 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8702 -2.9895 -0.5859 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2572 1.7734 -0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5330 -3.5839 -0.7870 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1711 0.9803 0.6099 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6034 -2.9393 0.0855 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9143 -0.1116 -0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7484 2.2202 -0.4019 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3077 -3.1704 0.8695 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9075 -3.6161 -1.5187 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4407 1.3701 0.1405 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5899 0.5878 0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1827 0.8148 0.7005 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6026 -0.8061 0.4497 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4592 2.7019 -0.2739 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7576 1.1376 -0.5040 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6268 3.2514 -0.8034 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7759 2.4693 -0.9185 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8018 1.4973 1.3721 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8403 -1.9153 -0.8056 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1099 2.8410 0.1025 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1213 1.6710 -1.1919 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8125 -3.4503 -1.8399 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5143 -4.6634 -0.5939 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2550 -0.0875 0.3883 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2470 1.1327 1.6926 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5698 -3.4080 -0.1352 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3984 -3.0673 1.1528 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6764 -0.3300 -1.0886 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3136 -0.7683 0.5942 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9616 -0.3865 0.1266 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6968 2.1129 -1.4907 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7540 1.9320 -0.0783 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6088 3.2787 -0.1592 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2705 -4.2235 1.1687 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6886 -2.5955 1.5623 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3376 -2.8219 1.0062 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0066 -4.6914 -1.3364 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8904 -3.1543 -1.3766 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6194 -3.4751 -2.5657 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5854 3.3418 -0.1845 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6599 0.5390 -0.6005 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6425 4.2892 -1.1231 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6850 2.8975 -1.3303 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 17 1 0 0 0 0
2 10 1 0 0 0 0
2 18 1 0 0 0 0
3 17 2 0 0 0 0
4 18 2 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
5 23 1 0 0 0 0
6 8 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
6 24 1 0 0 0 0
7 9 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 10 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 19 2 0 0 0 0
16 18 1 0 0 0 0
16 20 2 0 0 0 0
19 21 1 0 0 0 0
19 45 1 0 0 0 0
20 22 1 0 0 0 0
20 46 1 0 0 0 0
21 22 2 0 0 0 0
21 47 1 0 0 0 0
22 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
bis(3-methylbutyl) benzene-1,2-dicarboxylate
4.2 InChl
InChI=1S/C18H26O4/c1-13(2)9-11-21-17(19)15-7-5-6-8-16(15)18(20)22-12-10-14(3)4/h5-8,13-14H,9-12H2,1-4H3
4.3 InChlKey
JANBFCARANRIKJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)CCOC(=O)C1=CC=CC=C1C(=O)OCCC(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
