3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 32 0 0 0 0 0 0 0999 V2000
0.2715 0.6985 0.3388 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9962 1.8692 1.8623 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8514 -2.5335 -0.3539 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1827 -1.8128 1.7763 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0509 0.6508 0.1052 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2925 -0.7154 -0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4701 1.1157 1.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6536 0.5345 0.2851 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9102 1.5765 -0.4869 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9094 1.1424 0.8657 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3936 -1.1563 -0.7714 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0114 1.1358 -1.2210 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1526 -0.7129 0.6603 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2548 1.2417 -0.7559 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2531 -0.2306 -1.3633 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2530 -1.2529 -0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3550 0.7018 -1.4218 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4133 -1.7069 0.5688 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8542 -0.5456 -1.0467 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4525 0.7749 2.0439 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5281 2.2111 1.0042 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7328 2.6441 -0.3851 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.5976 -2.2176 -0.8884 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.6805 1.8564 -1.6821 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.1109 -0.5736 -1.9343 H 1 0 0 0 0 0 0 0 0 0 0 0
2.6907 -1.2747 1.4679 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8738 2.2134 -1.0588 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6411 -2.2245 0.2859 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8228 1.2522 -2.2328 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7107 -0.9661 -1.5654 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2596 -3.1961 0.0621 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 10 1 0 0 0 0
2 10 2 0 0 0 0
3 18 1 0 0 0 0
3 31 1 0 0 0 0
4 18 2 0 0 0 0
5 6 1 0 0 0 0
5 9 2 0 0 0 0
5 10 1 0 0 0 0
6 11 2 0 0 0 0
6 18 1 0 0 0 0
7 8 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 13 2 0 0 0 0
8 14 1 0 0 0 0
9 12 1 0 0 0 0
9 22 1 0 0 0 0
11 15 1 0 0 0 0
11 23 1 0 0 0 0
12 15 2 0 0 0 0
12 24 1 0 0 0 0
13 16 1 0 0 0 0
13 26 1 0 0 0 0
14 17 2 0 0 0 0
14 27 1 0 0 0 0
15 25 1 0 0 0 0
16 19 2 0 0 0 0
16 28 1 0 0 0 0
17 19 1 0 0 0 0
17 29 1 0 0 0 0
19 30 1 0 0 0 0
M ISO 4 22 2 23 2 24 2 25 2
4. 国际命名与标识
4.1 IUPAC Name
2,3,4,5-tetradeuterio-6-phenylmethoxycarbonylbenzoic acid
4.2 InChl
InChI=1S/C15H12O4/c16-14(17)12-8-4-5-9-13(12)15(18)19-10-11-6-2-1-3-7-11/h1-9H,10H2,(H,16,17)/i4D,5D,8D,9D
4.3 InChlKey
XIKIUQUXDNHBFR-DOGSKSIHSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2C(=O)O
4.5 lsomeric SMILES
[2H]C1=C(C(=C(C(=C1[2H])C(=O)O)C(=O)OCC2=CC=CC=C2)[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
