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
-0.5065 1.6056 -0.0903 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5095 -1.6052 0.0902 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9361 1.1554 2.1260 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9371 -1.1565 -2.1269 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1068 2.5897 -0.7639 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1056 -2.5919 0.7627 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7128 1.9511 -0.9001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7120 -1.9527 0.8991 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7439 2.2012 0.2618 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7428 -2.2025 -0.2626 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9320 2.3019 -2.0213 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8575 2.0920 0.4714 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9312 -2.3042 2.0198 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8564 -2.0950 -0.4728 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5117 3.6785 0.5484 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5098 -3.6798 -0.5488 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5122 0.5340 0.4483 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5125 -0.5339 -0.4490 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2433 1.1242 0.9444 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2677 -1.1138 -0.9359 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7200 1.0683 0.8971 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7207 -1.0676 -0.8974 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9282 0.5346 0.4486 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9287 -0.5334 -0.4486 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0017 3.6783 -0.6897 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9999 -3.6805 0.6888 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8149 0.8664 -1.0397 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2440 2.3099 -1.8271 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8145 -0.8679 1.0384 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2431 -2.3111 1.8262 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1532 1.7173 1.1566 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1492 -1.7175 -1.1579 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0890 1.2262 -2.1563 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4278 2.6861 -2.9143 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9142 2.7826 -1.9611 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9290 1.0020 0.4875 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3596 2.4109 1.3922 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8747 2.4976 0.4977 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0887 -1.2285 2.1547 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4270 -2.6881 2.9130 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9132 -2.7853 1.9595 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9294 -1.0051 -0.4888 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3575 -2.4129 -1.3935 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8730 -2.5021 -0.4997 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2603 3.8105 1.3142 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4203 4.1742 0.9007 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1535 4.1970 -0.3478 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4177 -4.1757 -0.9026 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2636 -3.8109 -1.3133 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1527 -4.1981 0.3479 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7331 1.9014 1.5952 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.7353 -1.9008 -1.5955 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.8687 0.9507 0.7978 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.8694 -0.9491 -0.7976 H 1 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
M ISO 4 51 2 52 2 53 2 54 2
4. 国际命名与标识
4.1 IUPAC Name
bis(4-methylpentan-2-yl) 3,4,5,6-tetradeuteriobenzene-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/i7D,8D,9D,10D
4.3 InChlKey
UAFXUVUVOTXFND-ULDPCNCHSA-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
[2H]C1=C(C(=C(C(=C1[2H])C(=O)OC(C)CC(C)C)C(=O)OC(C)CC(C)C)[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
