3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 36 0 1 0 0 0 0 0999 V2000
-3.4733 -0.8340 1.7000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2433 1.8720 0.2858 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7988 0.0636 -0.0576 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9599 0.4686 -0.3267 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0689 -0.6242 0.3449 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4440 0.0526 -0.2371 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7983 1.8175 0.4017 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6126 0.6600 -1.8162 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5961 -0.3032 0.3836 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6548 -1.0961 -0.1533 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7921 -0.8259 -0.1334 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2512 0.4755 0.0836 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6157 0.6799 0.0924 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6997 -1.8809 -0.3340 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5041 -0.3526 -0.1038 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0767 -1.6467 -0.3198 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6262 1.4738 0.1900 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2355 -1.5735 -0.1806 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6098 -0.9160 -0.7220 H 1 0 0 0 0 0 0 0 0 0 0 0
-6.0927 0.7859 -0.7299 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.7777 -0.0316 0.8029 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.7920 2.2316 0.2812 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.4958 2.5620 -0.0004 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.0035 1.7266 1.4738 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.5846 1.0148 -1.9465 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.2750 1.3951 -2.2875 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.7136 -0.2823 -2.3660 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.3200 0.5951 0.9269 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9560 -2.0149 -0.6512 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9616 -1.5831 2.0509 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5920 1.3247 0.2232 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3425 -2.8946 -0.5018 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7799 -2.4572 -0.4738 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1309 1.7297 1.1287 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0968 2.0336 -0.6265 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 30 1 0 0 0 0
2 13 1 0 0 0 0
2 17 1 0 0 0 0
3 15 1 0 0 0 0
3 17 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
5 9 1 0 0 0 0
5 18 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 10 2 0 0 0 0
9 28 1 0 0 0 0
10 11 1 0 0 0 0
10 29 1 0 0 0 0
11 12 2 0 0 0 0
11 14 1 0 0 0 0
12 13 1 0 0 0 0
12 31 1 0 0 0 0
13 15 2 0 0 0 0
14 16 2 0 0 0 0
14 32 1 0 0 0 0
15 16 1 0 0 0 0
16 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
M ISO 8 19 2 20 2 21 2 22 2 23 2 24 2 25 2 26 2
M ISO 1 27 2
4. 国际命名与标识
4.1 IUPAC Name
(E)-1-(1,3-benzodioxol-5-yl)-5,5,5-trideuterio-4,4-bis(trideuteriomethyl)pent-1-en-3-ol
4.2 InChl
InChI=1S/C14H18O3/c1-14(2,3)13(15)7-5-10-4-6-11-12(8-10)17-9-16-11/h4-8,13,15H,9H2,1-3H3/b7-5+/i1D3,2D3,3D3
4.3 InChlKey
IBLNKMRFIPWSOY-QPYRMXHWSA-N
4.4 Canonical SMILES
CC(C)(C)C(C=CC1=CC2=C(C=C1)OCO2)O
4.5 lsomeric SMILES
[2H]C([2H])([2H])C(C(/C=C/C1=CC2=C(C=C1)OCO2)O)(C([2H])([2H])[2H])C([2H])([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
