3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 54 0 1 0 0 0 0 0999 V2000
-0.5064 1.6049 -0.0907 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5098 -1.6041 0.0905 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9365 1.1557 2.1257 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9381 -1.1576 -2.1267 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1077 2.5851 -0.7649 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1060 -2.5877 0.7638 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7132 1.9480 -0.9009 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7119 -1.9493 0.8997 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7447 2.1994 0.2611 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7429 -2.2009 -0.2618 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8581 2.0871 0.4704 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9326 2.2962 -2.0223 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8564 -2.0913 -0.4722 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9314 -2.2982 2.0207 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5140 3.6769 0.5473 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5109 -3.6785 -0.5467 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5128 0.5345 0.4479 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5133 -0.5337 -0.4491 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2438 1.1245 0.9441 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2685 -1.1141 -0.9359 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7205 1.0689 0.8968 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7217 -1.0676 -0.8970 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9289 0.5350 0.4486 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9294 -0.5331 -0.4483 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0037 3.6739 -0.6910 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0011 -3.6765 0.6908 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2446 2.3070 -1.8279 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8141 0.8631 -1.0402 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2434 -2.3071 1.8271 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8137 -0.8644 1.0381 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1535 1.7153 1.1559 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1489 -1.7164 -1.1575 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9280 0.9971 0.4876 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3609 2.4074 1.3911 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8759 2.4912 0.4961 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0885 1.2203 -2.1572 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4287 2.6807 -2.9154 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9152 2.7759 -1.9623 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9278 -1.0014 -0.4900 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3581 -2.4114 -1.3925 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8736 -2.4969 -0.4983 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0881 -1.2223 2.1546 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4275 -2.6817 2.9142 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9137 -2.7787 1.9608 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1562 4.1955 -0.3490 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2577 3.8100 1.3131 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4232 4.1718 0.8992 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1542 -4.1963 0.3505 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2624 -3.8109 -1.3110 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4191 -4.1742 -0.9001 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7336 1.9022 1.5945 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7364 -1.9011 -1.5946 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8693 0.9513 0.7978 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8702 -0.9489 -0.7969 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 19 1 0 0 0 0
2 10 1 0 0 0 0
2 20 1 0 0 0 0
3 19 2 0 0 0 0
4 20 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 25 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 26 1 0 0 0 0
7 9 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 10 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 15 1 0 0 0 0
9 31 1 0 0 0 0
10 16 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 45 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
16 48 1 0 0 0 0
16 49 1 0 0 0 0
16 50 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
17 21 2 0 0 0 0
18 20 1 0 0 0 0
18 22 2 0 0 0 0
21 23 1 0 0 0 0
21 51 1 0 0 0 0
22 24 1 0 0 0 0
22 52 1 0 0 0 0
23 24 2 0 0 0 0
23 53 1 0 0 0 0
24 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
bis(4-methylpentan-2-yl) benzene-1,2-dicarboxylate
4.2 InChl
InChI=1S/C20H30O4/c1-13(2)11-15(5)23-19(21)17-9-7-8-10-18(17)20(22)24-16(6)12-14(3)4/h7-10,13-16H,11-12H2,1-6H3
4.3 InChlKey
UAFXUVUVOTXFND-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)CC(C)OC(=O)C1=CC=CC=C1C(=O)OC(C)CC(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
