3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 41 0 0 0 0 0 0 0999 V2000
-0.5133 0.1646 0.2078 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8297 -1.6015 0.8765 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0583 -2.0191 -1.5432 O 0 5 0 0 0 0 0 0 0 0 0 0
-4.7055 -2.1882 0.6133 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3968 0.3427 -0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7306 -0.3914 0.1493 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1788 -0.5312 0.2917 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9449 0.4592 -0.2294 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8772 0.2427 0.0882 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2410 -0.3447 -0.1146 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6602 -0.6046 0.4316 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4481 0.4830 -0.5261 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6960 -0.4573 0.4710 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8402 0.4487 0.1979 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0764 -0.0499 -0.2123 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6608 1.8226 0.3586 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1335 0.8253 -0.4617 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7179 2.6980 0.1093 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9542 2.1992 -0.3009 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2918 -1.4978 -0.3904 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3199 0.7139 -1.0461 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3893 1.2228 0.6384 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8305 -0.7261 1.1893 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7168 -1.2947 -0.4735 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2399 -0.8884 1.3267 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1870 -1.4152 -0.3572 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9940 1.3400 0.4219 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8291 0.8231 -1.2576 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7994 0.5883 -0.9502 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8725 1.1489 0.7069 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3743 -0.6899 0.9172 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1850 -1.2359 -0.7506 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6355 -1.4993 -0.2016 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7010 -0.9110 1.4836 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3606 0.8148 -1.5656 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3634 -0.1102 -0.4348 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5518 1.3680 0.1098 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7145 2.2418 0.6903 H 1 0 0 0 0 0 0 0 0 0 0 0
-6.1015 0.4484 -0.7818 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.5796 3.7676 0.2375 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.7775 2.8807 -0.4944 H 1 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 13 1 0 0 0 0
2 13 2 0 0 0 0
3 20 1 0 0 0 0
4 20 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 21 1 0 0 0 0
5 22 1 0 0 0 0
6 8 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 9 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 10 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 11 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 12 1 0 0 0 0
10 31 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
12 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
14 16 2 0 0 0 0
15 17 2 0 0 0 0
15 20 1 0 0 0 0
16 18 1 0 0 0 0
16 38 1 0 0 0 0
17 19 1 0 0 0 0
17 39 1 0 0 0 0
18 19 2 0 0 0 0
18 40 1 0 0 0 0
19 41 1 0 0 0 0
M CHG 1 3 -1
M ISO 4 38 2 39 2 40 2 41 2
4. 国际命名与标识
4.1 IUPAC Name
2,3,4,5-tetradeuterio-6-octoxycarbonylbenzoate
4.2 InChl
InChI=1S/C16H22O4/c1-2-3-4-5-6-9-12-20-16(19)14-11-8-7-10-13(14)15(17)18/h7-8,10-11H,2-6,9,12H2,1H3,(H,17,18)/p-1/i7D,8D,10D,11D
4.3 InChlKey
PKIYFBICNICNGJ-LLDRQJGISA-M
4.4 Canonical SMILES
CCCCCCCCOC(=O)C1=CC=CC=C1C(=O)[O-]
4.5 lsomeric SMILES
[2H]C1=C(C(=C(C(=C1[2H])C(=O)[O-])C(=O)OCCCCCCCC)[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
