3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 30 0 1 0 0 0 0 0999 V2000
1.0569 1.9405 1.8656 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5004 -0.6554 -0.1453 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7367 0.8166 -1.4896 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8209 -1.3982 -0.2073 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7424 1.6370 -0.2180 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1202 0.0823 0.9553 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2099 0.6102 1.3751 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8203 0.7001 -0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6638 -1.0298 1.5983 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0639 0.2058 -0.4745 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6075 -0.9062 0.1685 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9076 -1.5240 1.2049 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2336 0.6253 0.2475 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4635 -0.7910 -1.1950 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6448 -2.2604 -1.5111 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1108 1.9472 -2.0934 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6332 0.0201 2.1971 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3523 1.5625 -0.5436 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1301 -1.5221 2.4068 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3194 -2.3912 1.7142 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1085 -0.2618 -2.0863 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4183 -0.3612 -0.8725 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9081 2.2087 2.2524 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9822 -2.8066 -0.6241 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6938 -2.7086 -1.8175 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3759 -2.4010 -2.3120 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0359 -2.1679 0.3470 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7839 2.3058 -2.8792 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.1695 1.6746 -2.5828 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.9888 2.7701 -1.3808 H 1 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 23 1 0 0 0 0
2 13 1 0 0 0 0
2 14 1 0 0 0 0
3 10 1 0 0 0 0
3 16 1 0 0 0 0
4 11 1 0 0 0 0
4 27 1 0 0 0 0
5 13 2 0 0 0 0
6 7 1 0 0 0 0
6 8 2 0 0 0 0
6 9 1 0 0 0 0
7 13 1 0 0 0 0
7 17 1 0 0 0 0
8 10 1 0 0 0 0
8 18 1 0 0 0 0
9 12 2 0 0 0 0
9 19 1 0 0 0 0
10 11 2 0 0 0 0
11 12 1 0 0 0 0
12 20 1 0 0 0 0
14 15 1 0 0 0 0
14 21 1 0 0 0 0
14 22 1 0 0 0 0
15 24 1 0 0 0 0
15 25 1 0 0 0 0
15 26 1 0 0 0 0
16 28 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
M ISO 3 28 2 29 2 30 2
4. 国际命名与标识
4.1 IUPAC Name
ethyl 2-hydroxy-2-[4-hydroxy-3-(trideuteriomethoxy)phenyl]acetate
4.2 InChl
InChI=1S/C11H14O5/c1-3-16-11(14)10(13)7-4-5-8(12)9(6-7)15-2/h4-6,10,12-13H,3H2,1-2H3/i2D3
4.3 InChlKey
JANQOURSKMXOPR-BMSJAHLVSA-N
4.4 Canonical SMILES
CCOC(=O)C(C1=CC(=C(C=C1)O)OC)O
4.5 lsomeric SMILES
[2H]C([2H])([2H])OC1=C(C=CC(=C1)C(C(=O)OCC)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
