3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 43 0 0 0 0 0 0 0999 V2000
8.0605 -0.7100 0.0143 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0892 0.7099 -0.0495 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0842 1.3788 -0.0436 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0481 -1.3489 -0.0167 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6506 -0.4696 -0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6140 0.3960 -0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9462 0.3442 -0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9413 -0.3674 0.0558 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1752 -0.5678 -0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1643 0.5512 0.1099 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4710 0.2491 -0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4968 -0.2085 0.1004 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7178 -0.6339 -0.0478 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7376 0.6820 0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0069 0.1579 -0.0363 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0121 -0.1250 -0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3563 -0.1041 0.0619 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3653 0.0661 -0.1177 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6390 -1.1125 0.8783 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6263 -1.1348 -0.8824 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6120 1.0203 -0.9152 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5649 1.0854 0.8399 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9619 0.9909 -0.9123 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9764 0.9988 0.8527 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9395 -1.0157 0.9404 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0172 -1.0248 -0.8188 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1484 -1.2317 0.8396 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1564 -1.2043 -0.9259 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1121 1.1757 1.0099 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1384 1.2318 -0.7501 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4945 0.8773 0.8876 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4859 0.9333 -0.8697 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5409 -0.8601 0.9827 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5137 -0.8752 -0.7717 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7075 -1.2473 -0.9559 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7176 -1.2956 0.8259 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7701 1.3005 0.9714 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6973 1.3350 -0.8108 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1033 -0.9015 0.0993 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4538 0.5109 0.9616 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5273 0.4954 -0.8373 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1359 0.8411 -0.1486 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5253 -0.5529 0.7703 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4372 -0.5369 -1.0279 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 17 1 0 0 0 0
2 16 1 0 0 0 0
2 18 1 0 0 0 0
3 15 2 0 0 0 0
4 16 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
6 8 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 9 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 10 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 11 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 12 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 13 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 14 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 15 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 16 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
dimethyl dodecanedioate
4.2 InChl
InChI=1S/C14H26O4/c1-17-13(15)11-9-7-5-3-4-6-8-10-12-14(16)18-2/h3-12H2,1-2H3
4.3 InChlKey
IZMOTZDBVPMOFE-UHFFFAOYSA-N
4.4 Canonical SMILES
COC(=O)CCCCCCCCCCC(=O)OC
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
