3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 34 0 0 0 0 0 0 0999 V2000
-0.8579 -0.6705 -0.0818 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0807 0.6022 1.6719 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6184 2.3548 -1.1843 O 0 5 0 0 0 0 0 0 0 0 0 0
2.3690 2.4946 0.9406 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2007 -0.3341 0.2505 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5981 0.9563 -0.4654 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1263 -1.4915 -0.1207 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0617 1.3071 -0.2184 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5900 -1.1409 0.1263 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9868 0.1495 -0.5870 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1058 -0.1321 0.7141 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4554 -0.5572 0.2644 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4125 0.3755 -0.1351 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7582 -1.9187 0.2461 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6724 -0.0532 -0.5528 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0182 -2.3475 -0.1716 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9752 -1.4147 -0.5710 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1171 1.8202 -0.1257 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2963 -0.1855 1.3351 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4162 0.8504 -1.5428 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9579 1.7838 -0.1373 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8507 -2.3851 0.4524 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9785 -1.7580 -1.1753 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3319 2.1948 -0.8012 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2020 1.5637 0.8388 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7620 -1.0296 1.2039 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2291 -1.9627 -0.2158 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0206 0.4086 -0.3324 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9551 -0.0101 -1.6719 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0237 -2.6568 0.5580 H 1 0 0 0 0 0 0 0 0 0 0 0
4.4262 0.6643 -0.8665 H 1 0 0 0 0 0 0 0 0 0 0 0
3.2543 -3.4075 -0.1851 H 1 0 0 0 0 0 0 0 0 0 0 0
4.9562 -1.7486 -0.8961 H 1 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 11 1 0 0 0 0
2 11 2 0 0 0 0
3 18 1 0 0 0 0
4 18 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
6 8 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 9 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 10 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 10 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
12 14 2 0 0 0 0
13 15 2 0 0 0 0
13 18 1 0 0 0 0
14 16 1 0 0 0 0
14 30 1 0 0 0 0
15 17 1 0 0 0 0
15 31 1 0 0 0 0
16 17 2 0 0 0 0
16 32 1 0 0 0 0
17 33 1 0 0 0 0
M CHG 1 3 -1
M ISO 4 30 2 31 2 32 2 33 2
4. 国际命名与标识
4.1 IUPAC Name
2-cyclohexyloxycarbonyl-3,4,5,6-tetradeuteriobenzoate
4.2 InChl
InChI=1S/C14H16O4/c15-13(16)11-8-4-5-9-12(11)14(17)18-10-6-2-1-3-7-10/h4-5,8-10H,1-3,6-7H2,(H,15,16)/p-1/i4D,5D,8D,9D
4.3 InChlKey
PMDKYLLIOLFQPO-DOGSKSIHSA-M
4.4 Canonical SMILES
C1CCC(CC1)OC(=O)C2=CC=CC=C2C(=O)[O-]
4.5 lsomeric SMILES
[2H]C1=C(C(=C(C(=C1[2H])C(=O)[O-])C(=O)OC2CCCCC2)[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
