3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 45 0 0 0 0 0 0 0999 V2000
1.3116 -1.5056 -0.2324 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1860 -2.2874 0.8514 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4414 1.7965 0.5264 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3590 0.6042 2.2302 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8349 -0.3020 0.0931 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2541 -0.1970 -0.4775 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0104 -1.4329 -0.5250 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1549 0.8820 0.1528 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6076 -1.4927 0.0851 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7943 -2.6491 -0.5042 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5772 2.2889 -0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5491 0.8227 -0.4779 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6181 -2.7089 0.0648 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5937 -1.4253 0.2212 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2049 -0.1248 -0.1525 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6580 1.0835 0.2789 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3484 -0.1271 -0.9513 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2544 2.2897 -0.0884 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9450 1.0791 -1.3187 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3979 2.2875 -0.8872 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4642 1.1188 1.1138 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8985 -0.4503 1.1782 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3044 0.6434 -0.0688 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1828 -0.0205 -1.5590 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7442 -1.1723 -0.3585 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5236 -2.3885 -0.3638 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9363 -1.2833 -1.6088 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2567 0.6693 1.2244 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0966 -0.5414 -0.1005 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6806 -1.6148 1.1726 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3038 -3.6001 -0.3112 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7353 -2.5187 -1.5917 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3857 2.5256 -1.0549 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6380 2.3959 0.5482 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2709 3.0394 0.3916 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5098 1.0348 -1.5518 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2180 1.5543 -0.0122 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9954 -0.1683 -0.3434 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5765 -2.8509 1.1512 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1512 -3.5559 -0.3826 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7836 -1.0620 -1.2951 H 1 0 0 0 0 0 0 0 0 0 0 0
2.8422 3.2396 0.2428 H 1 0 0 0 0 0 0 0 0 0 0 0
5.8354 1.0775 -1.9407 H 1 0 0 0 0 0 0 0 0 0 0 0
4.8629 3.2266 -1.1726 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.3591 1.8125 1.0932 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 14 1 0 0 0 0
2 14 2 0 0 0 0
3 21 1 0 0 0 0
3 45 1 0 0 0 0
4 21 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
6 8 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 9 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 28 1 0 0 0 0
9 10 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 13 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
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
14 15 1 0 0 0 0
15 16 1 0 0 0 0
15 17 2 0 0 0 0
16 18 2 0 0 0 0
16 21 1 0 0 0 0
17 19 1 0 0 0 0
17 41 1 0 0 0 0
18 20 1 0 0 0 0
18 42 1 0 0 0 0
19 20 2 0 0 0 0
19 43 1 0 0 0 0
20 44 1 0 0 0 0
M ISO 4 41 2 42 2 43 2 44 2
4. 国际命名与标识
4.1 IUPAC Name
2,3,4,5-tetradeuterio-6-(7-methyloctoxycarbonyl)benzoic acid
4.2 InChl
InChI=1S/C17H24O4/c1-13(2)9-5-3-4-8-12-21-17(20)15-11-7-6-10-14(15)16(18)19/h6-7,10-11,13H,3-5,8-9,12H2,1-2H3,(H,18,19)/i6D,7D,10D,11D
4.3 InChlKey
RNCMBSSLYOAVRT-NWUDIVGLSA-N
4.4 Canonical SMILES
CC(C)CCCCCCOC(=O)C1=CC=CC=C1C(=O)O
4.5 lsomeric SMILES
[2H]C1=C(C(=C(C(=C1[2H])C(=O)O)C(=O)OCCCCCCC(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
