3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 31 0 0 0 0 0 0 0999 V2000
-0.0014 1.9782 -0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5116 0.6448 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5118 0.6452 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2079 -0.0834 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2080 -0.0829 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0001 0.6142 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2077 -1.4783 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2083 -1.4778 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3461 0.3535 1.2608 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3471 0.3539 -1.2601 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3463 0.3540 -1.2607 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3472 0.3540 1.2602 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0004 -2.1755 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3609 1.7288 0.0131 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3371 1.7281 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1353 -2.0441 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1359 -2.0433 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6580 -0.6951 1.3140 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2521 0.9694 1.2731 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7738 0.5801 2.1672 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7762 0.5845 -2.1664 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2543 0.9680 -1.2696 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6566 -0.6952 -1.3154 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6610 -0.6938 -1.3126 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2501 0.9730 -1.2741 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7727 0.5777 -2.1671 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7742 0.5777 2.1670 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2510 0.9731 1.2729 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6620 -0.6937 1.3119 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0005 -3.2616 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6389 2.2874 -0.6653 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 31 1 0 0 0 0
2 4 1 0 0 0 0
2 9 1 0 0 0 0
2 10 1 0 0 0 0
2 14 1 0 0 0 0
3 5 1 0 0 0 0
3 11 1 0 0 0 0
3 12 1 0 0 0 0
3 15 1 0 0 0 0
4 6 2 0 0 0 0
4 7 1 0 0 0 0
5 6 1 0 0 0 0
5 8 2 0 0 0 0
7 13 2 0 0 0 0
7 16 1 0 0 0 0
8 13 1 0 0 0 0
8 17 1 0 0 0 0
9 18 1 0 0 0 0
9 19 1 0 0 0 0
9 20 1 0 0 0 0
10 21 1 0 0 0 0
10 22 1 0 0 0 0
10 23 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2,6-di(propan-2-yl)phenol
4.2 InChl
InChI=1S/C12H18O/c1-8(2)10-6-5-7-11(9(3)4)12(10)13/h5-9,13H,1-4H3
4.3 InChlKey
OLBCVFGFOZPWHH-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)C1=C(C(=CC=C1)C(C)C)O
4.5 lsomeric SMILES
-
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
