3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 45 0 1 0 0 0 0 0999 V2000
0.2078 -2.2484 1.7841 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2076 2.2490 1.7838 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9847 -1.6991 -0.9311 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9850 1.6988 -0.9313 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7526 -0.2127 0.5850 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7524 0.2128 0.5851 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5357 0.3423 -0.6367 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5357 -0.3422 -0.6364 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9333 -1.7392 0.6699 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9332 1.7395 0.6698 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0313 0.4025 -0.4331 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0314 -0.4025 -0.4329 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8271 -0.6893 -0.7802 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8271 0.6891 -0.7802 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6167 1.5501 0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6167 -1.5502 0.1022 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2081 -0.6337 -0.5925 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2083 0.6335 -0.5926 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9978 1.6057 0.2900 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9978 -1.6059 0.2901 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7936 0.5139 -0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7937 -0.5142 -0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1924 0.2017 1.5030 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1921 -0.2014 1.5033 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3130 -0.2549 -1.5310 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2064 1.3556 -0.8877 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3130 0.2550 -1.5307 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2063 -1.3555 -0.8874 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6014 -2.2548 -0.2354 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9835 -1.9950 0.8361 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6013 2.2549 -0.2356 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9833 1.9952 0.8361 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3731 -1.5816 -1.2044 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.3732 1.5815 -1.2044 H 1 0 0 0 0 0 0 0 0 0 0 0
3.0070 2.4060 0.3790 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.0069 -2.4060 0.3794 H 1 0 0 0 0 0 0 0 0 0 0 0
0.3526 -3.2097 1.8033 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3525 3.2104 1.8028 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4535 2.4989 0.7074 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4535 -2.4990 0.7075 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8688 0.5633 0.0913 H 1 0 0 0 0 0 0 0 0 0 0 0
-6.8689 -0.5636 0.0912 H 1 0 0 0 0 0 0 0 0 0 0 0
5.4158 -2.4047 -1.2838 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4161 2.4045 -1.2840 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 37 1 0 0 0 0
2 10 1 0 0 0 0
2 38 1 0 0 0 0
3 17 1 0 0 0 0
3 43 1 0 0 0 0
4 18 1 0 0 0 0
4 44 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 23 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 24 1 0 0 0 0
7 11 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 12 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 13 2 0 0 0 0
11 15 1 0 0 0 0
12 14 2 0 0 0 0
12 16 1 0 0 0 0
13 17 1 0 0 0 0
13 33 1 0 0 0 0
14 18 1 0 0 0 0
14 34 1 0 0 0 0
15 19 2 0 0 0 0
15 35 1 0 0 0 0
16 20 2 0 0 0 0
16 36 1 0 0 0 0
17 21 2 0 0 0 0
18 22 2 0 0 0 0
19 21 1 0 0 0 0
19 39 1 0 0 0 0
20 22 1 0 0 0 0
20 40 1 0 0 0 0
21 41 1 0 0 0 0
22 42 1 0 0 0 0
M ISO 6 33 2 34 2 35 2 36 2 41 2 42 2
4. 国际命名与标识
4.1 IUPAC Name
2,3-bis[(2,4,6-trideuterio-3-hydroxyphenyl)methyl]butane-1,4-diol
4.2 InChl
InChI=1S/C18H22O4/c19-11-15(7-13-3-1-5-17(21)9-13)16(12-20)8-14-4-2-6-18(22)10-14/h1-6,9-10,15-16,19-22H,7-8,11-12H2/i3D,4D,5D,6D,9D,10D
4.3 InChlKey
DWONJCNDULPHLV-LJYPPAMPSA-N
4.4 Canonical SMILES
C1=CC(=CC(=C1)O)CC(CO)C(CC2=CC(=CC=C2)O)CO
4.5 lsomeric SMILES
[2H]C1=CC(=C(C(=C1CC(CO)C(CC2=C(C(=C(C=C2[2H])[2H])O)[2H])CO)[2H])O)[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
