3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 58 0 0 0 0 0 0 0999 V2000
-1.2101 1.8096 0.3168 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1992 -1.7898 0.3716 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4868 1.1656 -1.2595 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4868 -1.1866 -1.2052 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8578 0.1753 -0.2498 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8733 -0.2063 -0.2602 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0118 0.0338 2.1859 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2083 -0.3342 1.3718 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2075 0.3856 1.3591 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7619 0.5712 0.4666 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7501 -0.5479 0.4931 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7034 0.5098 -1.9483 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4433 1.5588 -2.3278 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9835 2.4732 -0.6044 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7305 -0.5844 -1.9367 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4730 -1.6431 -2.3044 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0012 -2.5125 -0.5476 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4445 -1.0560 -0.1321 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4370 1.0635 -0.1358 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8909 -1.9615 0.7732 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8772 1.9920 0.7419 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7727 -1.6006 1.5250 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7538 1.6505 1.4950 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4945 -3.3154 0.9371 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4797 3.3497 0.8749 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2877 0.8634 2.8510 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2691 -0.7762 2.8730 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1445 1.2085 -2.6719 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4308 -0.3777 -2.5321 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5090 0.2657 -1.2452 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9843 0.6688 -2.7748 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9184 2.1211 -3.1410 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6366 2.1924 -1.9501 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5073 3.1047 -1.3320 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6837 2.2563 0.2110 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1772 3.0810 -0.1849 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1578 -1.3176 -2.6331 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4674 0.2895 -2.5446 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5338 -0.3205 -1.2386 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0331 -0.7736 -2.8073 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9728 -2.2480 -3.0706 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6519 -2.2493 -1.9121 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5042 -3.1535 -1.2811 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7179 -2.2882 0.2511 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1941 -3.1027 -0.1043 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3112 -1.4021 -0.6782 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3096 1.3918 -0.6881 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3475 -2.3075 2.2335 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3216 2.3726 2.1825 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7996 -4.0111 1.4196 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3989 -3.2521 1.5504 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7544 -3.7446 -0.0365 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7484 3.7527 -0.1074 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7807 4.0580 1.3325 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3787 3.3026 1.4977 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8546 2.1087 1.1689 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8387 -2.0668 1.2291 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 56 1 0 0 0 0
2 11 1 0 0 0 0
2 57 1 0 0 0 0
3 5 1 0 0 0 0
3 12 1 0 0 0 0
3 13 1 0 0 0 0
3 14 1 0 0 0 0
4 6 1 0 0 0 0
4 15 1 0 0 0 0
4 16 1 0 0 0 0
4 17 1 0 0 0 0
5 10 1 0 0 0 0
5 18 2 0 0 0 0
6 11 1 0 0 0 0
6 19 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 10 2 0 0 0 0
8 22 1 0 0 0 0
9 11 2 0 0 0 0
9 23 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 20 1 0 0 0 0
18 46 1 0 0 0 0
19 21 1 0 0 0 0
19 47 1 0 0 0 0
20 22 2 0 0 0 0
20 24 1 0 0 0 0
21 23 2 0 0 0 0
21 25 1 0 0 0 0
22 48 1 0 0 0 0
23 49 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-tert-butyl-6-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenol
4.2 InChl
InChI=1S/C23H32O2/c1-14-9-16(20(24)18(11-14)22(3,4)5)13-17-10-15(2)12-19(21(17)25)23(6,7)8/h9-12,24-25H,13H2,1-8H3
4.3 InChlKey
KGRVJHAUYBGFFP-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=C(C(=C1)C(C)(C)C)O)CC2=C(C(=CC(=C2)C)C(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
