3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 54 0 0 0 0 0 0 0999 V2000
0.6611 -1.8297 -0.8097 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1225 1.6272 -0.5357 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2657 -0.9149 -2.1834 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2866 2.3489 -0.8443 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2341 -1.9785 -0.5933 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5286 2.7143 -0.0775 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5059 -2.6472 -0.0639 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0542 2.5863 -0.1084 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3885 -2.8945 -1.4764 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8789 2.5711 -1.4529 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3647 -1.7224 0.7998 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7063 2.7542 1.2645 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1203 -2.1977 -1.9514 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6383 2.6726 -1.3674 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5757 -2.4533 1.3593 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2116 2.5466 1.1922 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5430 -0.8699 0.1843 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8478 0.4478 0.5261 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8437 -1.1884 -1.0537 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4720 1.5804 -0.3573 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9085 -1.9134 1.0348 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5179 0.7217 1.7184 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5785 -1.6393 2.2271 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8832 -0.3218 2.5689 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6423 -1.6332 0.2632 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5116 -1.0834 -1.1641 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1320 1.9520 0.6042 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2598 3.6890 0.3485 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1030 -3.0065 -0.9113 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2239 -3.5312 0.5216 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4646 3.3354 -0.7968 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3187 1.6028 -0.5170 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9729 -3.2227 -2.3432 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1161 -3.7870 -0.9001 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2608 3.3433 -2.1300 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1524 1.5948 -1.8717 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6994 -0.8661 0.2035 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7675 -1.3271 1.6296 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4945 3.7555 1.6564 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2783 2.0315 1.9689 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3708 -1.2996 -2.5279 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4604 -2.8806 -2.5816 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9304 3.6441 -0.9517 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0669 2.5694 -2.3710 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2086 -2.8380 0.5532 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2702 -3.2952 1.9889 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1786 -1.7738 1.9698 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6752 3.2720 0.5162 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4535 1.5407 0.8353 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6588 2.6715 2.1833 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6814 -2.9457 0.7808 H 1 0 0 0 0 0 0 0 0 0 0 0
3.7598 1.7441 1.9969 H 1 0 0 0 0 0 0 0 0 0 0 0
3.8638 -2.4517 2.8890 H 1 0 0 0 0 0 0 0 0 0 0 0
4.4048 -0.1085 3.4973 H 1 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 19 1 0 0 0 0
2 14 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 9 1 0 0 0 0
5 25 1 0 0 0 0
5 26 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
7 11 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 12 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 13 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 14 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 15 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 16 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 41 1 0 0 0 0
13 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
M ISO 4 51 2 52 2 53 2 54 2
4. 国际命名与标识
4.1 IUPAC Name
dihexyl 3,4,5,6-tetradeuteriobenzene-1,2-dicarboxylate
4.2 InChl
InChI=1S/C20H30O4/c1-3-5-7-11-15-23-19(21)17-13-9-10-14-18(17)20(22)24-16-12-8-6-4-2/h9-10,13-14H,3-8,11-12,15-16H2,1-2H3/i9D,10D,13D,14D
4.3 InChlKey
KCXZNSGUUQJJTR-LSQQNFJSSA-N
4.4 Canonical SMILES
CCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCC
4.5 lsomeric SMILES
[2H]C1=C(C(=C(C(=C1[2H])C(=O)OCCCCCC)C(=O)OCCCCCC)[2H])[2H]
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
