3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 33 0 1 0 0 0 0 0999 V2000
3.2736 -1.8551 -0.9497 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3237 -0.2545 0.1816 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9549 -1.3954 1.1657 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6553 0.2664 1.6243 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4130 1.1255 0.5936 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4321 0.4507 -0.3392 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9786 0.8084 0.2513 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6739 0.2219 -0.3833 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0909 -0.0932 -0.7250 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3518 -0.2969 0.8266 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2791 1.6204 -0.6415 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9745 -0.5902 0.5095 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0471 1.3272 -0.9588 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7959 1.1445 -0.3072 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2751 -1.4667 -1.4020 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5845 -1.0071 0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0230 -0.0059 0.4888 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6030 0.8617 1.6426 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5393 2.2157 0.5459 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0664 0.4892 -1.3737 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4594 0.6690 -1.4257 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8840 -0.9366 1.5254 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7573 2.4827 -1.0985 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4446 -1.4562 0.9678 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5767 1.9696 -1.6572 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2102 1.1566 0.7069 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7145 2.1789 -0.6563 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5118 0.6216 -0.9506 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0738 -2.2892 -0.7067 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.5984 -1.5720 -2.2572 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.2993 -1.5924 -1.7693 H 1 0 0 0 0 0 0 0 0 0 0 0
3.3782 -2.7942 -0.6859 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9037 -0.1904 0.9701 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 32 1 0 0 0 0
2 17 1 0 0 0 0
2 33 1 0 0 0 0
3 16 2 0 0 0 0
4 17 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 18 1 0 0 0 0
5 19 1 0 0 0 0
6 14 1 0 0 0 0
6 16 1 0 0 0 0
6 20 1 0 0 0 0
7 10 2 0 0 0 0
7 11 1 0 0 0 0
8 9 1 0 0 0 0
8 12 2 0 0 0 0
8 13 1 0 0 0 0
9 15 1 0 0 0 0
9 17 1 0 0 0 0
9 21 1 0 0 0 0
10 12 1 0 0 0 0
10 22 1 0 0 0 0
11 13 2 0 0 0 0
11 23 1 0 0 0 0
12 24 1 0 0 0 0
13 25 1 0 0 0 0
14 26 1 0 0 0 0
14 27 1 0 0 0 0
14 28 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
M ISO 3 29 2 30 2 31 2
4. 国际命名与标识
4.1 IUPAC Name
3-[4-(1-carboxy-2,2,2-trideuterioethyl)phenyl]-2-methylpropanoic acid
4.2 InChl
InChI=1S/C13H16O4/c1-8(12(14)15)7-10-3-5-11(6-4-10)9(2)13(16)17/h3-6,8-9H,7H2,1-2H3,(H,14,15)(H,16,17)/i2D3
4.3 InChlKey
DIVLBIVDYADZPL-BMSJAHLVSA-N
4.4 Canonical SMILES
CC(CC1=CC=C(C=C1)C(C)C(=O)O)C(=O)O
4.5 lsomeric SMILES
[2H]C([2H])([2H])C(C1=CC=C(C=C1)CC(C)C(=O)O)C(=O)O
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
