3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 34 0 0 0 0 0 0 0999 V2000
4.7097 1.7641 0.1094 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7309 1.7391 -0.1042 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0422 -1.4038 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2754 -0.5658 0.0275 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2643 -0.5425 -0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0723 -2.3779 1.2285 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0944 -2.3720 -1.2366 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4896 0.3241 1.0801 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4910 0.3473 -1.0790 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2153 -0.6726 -0.9977 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2026 -0.6655 0.9958 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6434 1.1073 1.1074 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6557 1.1143 -1.1041 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3691 0.1106 -0.9704 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3673 0.1014 0.9707 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5833 1.0005 0.0821 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5939 0.9913 -0.0792 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0724 -1.8479 2.1881 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9848 -2.9881 1.2094 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7754 -3.0739 1.2242 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7251 -3.1004 -1.2655 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0984 -1.8346 -2.1920 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0313 -2.9418 -1.1880 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7704 0.4278 1.8881 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7712 0.4615 -1.8847 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0983 -1.3482 -1.8378 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0790 -1.3371 1.8373 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8045 1.7994 1.9295 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.8263 1.8064 -1.9242 H 1 0 0 0 0 0 0 0 0 0 0 0
4.0942 0.0184 -1.7747 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.0907 -0.0026 1.7751 H 1 0 0 0 0 0 0 0 0 0 0 0
5.2468 1.5614 -0.6758 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2651 1.5264 0.6803 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 4 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
4 8 2 0 0 0 0
4 10 1 0 0 0 0
5 9 2 0 0 0 0
5 11 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 12 1 0 0 0 0
8 24 1 0 0 0 0
9 13 1 0 0 0 0
9 25 1 0 0 0 0
10 14 2 0 0 0 0
10 26 1 0 0 0 0
11 15 2 0 0 0 0
11 27 1 0 0 0 0
12 16 2 0 0 0 0
12 28 1 0 0 0 0
13 17 2 0 0 0 0
13 29 1 0 0 0 0
14 16 1 0 0 0 0
14 30 1 0 0 0 0
15 17 1 0 0 0 0
15 31 1 0 0 0 0
M ISO 4 28 2 29 2 30 2 31 2
4. 国际命名与标识
4.1 IUPAC Name
2,6-dideuterio-4-[2-(3,5-dideuterio-4-hydroxyphenyl)propan-2-yl]phenol
4.2 InChl
InChI=1S/C15H16O2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h3-10,16-17H,1-2H3/i7D,8D,9D,10D
4.3 InChlKey
IISBACLAFKSPIT-ULDPCNCHSA-N
4.4 Canonical SMILES
CC(C)(C1=CC=C(C=C1)O)C2=CC=C(C=C2)O
4.5 lsomeric SMILES
[2H]C1=CC(=CC(=C1O)[2H])C(C)(C)C2=CC(=C(C(=C2)[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
