3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 51 0 1 0 0 0 0 0999 V2000
5.6595 0.2450 0.0368 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3598 4.6266 0.0872 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9164 -2.0174 1.0883 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0086 -0.5547 -0.0685 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4748 -1.4428 1.1411 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7634 -1.9003 -1.4631 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1386 -2.7503 -0.2472 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3134 -1.3946 -1.3559 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0688 -3.0412 2.2368 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9924 -0.9389 1.3063 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5570 -0.3362 -0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6356 0.8533 -0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9462 -2.7114 -2.7489 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1700 0.3958 -1.0518 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3902 1.6994 1.0546 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3116 -0.8742 0.9985 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4598 1.2744 -1.0695 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5508 0.5917 -1.0258 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9695 2.9677 1.0926 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6925 -0.6784 1.0243 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0391 2.5427 -1.0316 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3121 0.0545 0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7941 3.3894 0.0495 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1725 -2.3309 1.1844 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3382 -0.9135 2.0936 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4783 -1.0789 -1.5245 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1853 -3.0722 -0.3289 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5370 -3.6699 -0.2612 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3516 -2.2720 -1.3721 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0599 -0.8337 -2.2652 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9240 -2.5635 3.2125 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3358 -3.8515 2.1516 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0652 -3.4980 2.2321 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0899 -0.2502 0.4680 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7818 -0.3497 2.2058 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9798 -1.3971 1.4407 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2845 -3.5840 -2.7685 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9778 -3.0676 -2.8408 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7248 -2.0978 -3.6285 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5986 0.8244 -1.8700 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2469 1.3932 1.8795 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8939 -1.4308 1.8280 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6341 0.7001 -1.9690 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0278 1.1637 -1.8170 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7711 3.6176 1.9407 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2745 -1.0972 1.8410 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6684 2.8723 -1.8540 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0255 -0.1948 0.8233 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0833 5.0748 0.9050 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 48 1 0 0 0 0
2 23 1 0 0 0 0
2 49 1 0 0 0 0
3 5 1 0 0 0 0
3 7 1 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
5 24 1 0 0 0 0
5 25 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 13 1 0 0 0 0
6 26 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 14 2 0 0 0 0
11 16 1 0 0 0 0
12 15 2 0 0 0 0
12 17 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 18 1 0 0 0 0
14 40 1 0 0 0 0
15 19 1 0 0 0 0
15 41 1 0 0 0 0
16 20 2 0 0 0 0
16 42 1 0 0 0 0
17 21 2 0 0 0 0
17 43 1 0 0 0 0
18 22 2 0 0 0 0
18 44 1 0 0 0 0
19 23 2 0 0 0 0
19 45 1 0 0 0 0
20 22 1 0 0 0 0
20 46 1 0 0 0 0
21 23 1 0 0 0 0
21 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[1-(4-hydroxyphenyl)-3,3,5-trimethylcyclohexyl]phenol
4.2 InChl
InChI=1S/C21H26O2/c1-15-12-20(2,3)14-21(13-15,16-4-8-18(22)9-5-16)17-6-10-19(23)11-7-17/h4-11,15,22-23H,12-14H2,1-3H3
4.3 InChlKey
UMPGNGRIGSEMTC-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1CC(CC(C1)(C2=CC=C(C=C2)O)C3=CC=C(C=C3)O)(C)C
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
