3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 43 0 1 0 0 0 0 0999 V2000
5.9813 -0.5042 0.1080 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9860 0.4719 -0.2145 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4250 0.6254 -0.2197 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4302 -0.5984 0.2795 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0837 1.9380 0.5305 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0608 -1.9245 -0.4327 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9206 0.3209 -0.1319 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9258 -0.3108 0.1469 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8598 3.1528 0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8419 -3.1334 0.0757 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6987 0.3049 -1.2896 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7341 -0.2799 1.2834 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5071 0.0596 1.1063 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4821 -0.0786 -1.1110 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0632 0.0273 -1.2090 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0985 -0.0172 1.1619 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8717 -0.2180 1.1870 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8466 0.1839 -1.2325 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6496 -0.2342 0.0293 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6548 0.2146 -0.0961 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1854 0.7950 -1.2787 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2137 -0.7440 1.3473 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2599 1.8246 1.6070 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9817 2.1662 0.4139 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2097 -1.8355 -1.5157 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0016 -2.1463 -0.2837 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4977 4.0582 0.5264 H 1 0 0 0 0 0 0 0 0 0 0 0
0.7259 3.2844 -1.0500 H 1 0 0 0 0 0 0 0 0 0 0 0
1.9298 3.0682 0.2391 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.7361 -3.2402 1.1599 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.9065 -3.0618 -0.1654 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.4606 -4.0471 -0.3921 H 1 0 0 0 0 0 0 0 0 0 0 0
2.2563 0.5065 -2.2613 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3154 -0.4582 2.2701 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9202 0.0693 2.0203 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8718 -0.1011 -2.0094 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6642 0.0163 -2.1141 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7230 0.0058 2.0508 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3168 -0.4194 2.1577 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2680 0.3625 -2.2182 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2167 -0.6603 1.0388 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1982 0.6079 -1.1539 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 41 1 0 0 0 0
2 20 1 0 0 0 0
2 42 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 7 1 0 0 0 0
3 21 1 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
4 22 1 0 0 0 0
5 9 1 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
6 10 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 11 2 0 0 0 0
7 13 1 0 0 0 0
8 12 2 0 0 0 0
8 14 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 15 1 0 0 0 0
11 33 1 0 0 0 0
12 16 1 0 0 0 0
12 34 1 0 0 0 0
13 17 2 0 0 0 0
13 35 1 0 0 0 0
14 18 2 0 0 0 0
14 36 1 0 0 0 0
15 19 2 0 0 0 0
15 37 1 0 0 0 0
16 20 2 0 0 0 0
16 38 1 0 0 0 0
17 19 1 0 0 0 0
17 39 1 0 0 0 0
18 20 1 0 0 0 0
18 40 1 0 0 0 0
M ISO 6 27 2 28 2 29 2 30 2 31 2 32 2
4. 国际命名与标识
4.1 IUPAC Name
4-[1,1,1,6,6,6-hexadeuterio-4-(4-hydroxyphenyl)hexan-3-yl]phenol
4.2 InChl
InChI=1S/C18H22O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,17-20H,3-4H2,1-2H3/i1D3,2D3
4.3 InChlKey
PBBGSZCBWVPOOL-WFGJKAKNSA-N
4.4 Canonical SMILES
CCC(C1=CC=C(C=C1)O)C(CC)C2=CC=C(C=C2)O
4.5 lsomeric SMILES
[2H]C([2H])([2H])CC(C1=CC=C(C=C1)O)C(CC([2H])([2H])[2H])C2=CC=C(C=C2)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
