3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 1 0 0 0 0 0999 V2000
1.5321 2.1338 0.5043 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2299 0.8902 -0.5770 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4592 0.0764 0.5796 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3075 -0.1523 -1.0465 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2305 -1.3118 0.5212 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5366 -1.4744 -0.9712 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3991 -0.3979 0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6740 -1.2345 1.0647 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8592 2.2149 -0.1058 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3281 1.2620 -1.7823 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4725 0.7062 1.9749 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9893 -0.1889 0.2649 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9165 0.8532 0.2424 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4003 -1.4940 -0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2546 0.5898 -0.0511 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7385 -1.7572 -0.2997 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6654 -0.7153 -0.3222 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7256 0.0689 -2.0324 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7564 -2.1485 1.0383 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6760 -1.5149 -1.6407 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1686 -2.3448 -1.1850 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2194 -0.9839 -0.4224 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8409 0.5112 0.4214 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7533 -0.8097 2.0670 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1178 -2.2372 1.1096 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4818 2.1031 0.7849 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4923 2.6423 -0.8920 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0900 2.9567 0.1352 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9581 1.6008 -2.6157 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2534 0.4234 -2.1752 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3458 2.0967 -1.5773 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4883 0.8147 2.3650 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0681 0.0814 2.6975 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0507 1.7112 2.0340 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7791 -2.3775 -0.0388 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9874 1.3919 -0.0726 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0601 -2.7720 -0.5156 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7070 -0.9201 -0.5521 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3071 2.7175 0.4395 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 39 1 0 0 0 0
2 3 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
3 5 1 0 0 0 0
3 11 1 0 0 0 0
3 12 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 18 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 19 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 8 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 13 1 0 0 0 0
12 14 2 0 0 0 0
13 15 2 0 0 0 0
14 16 1 0 0 0 0
14 35 1 0 0 0 0
15 17 1 0 0 0 0
15 36 1 0 0 0 0
16 17 2 0 0 0 0
16 37 1 0 0 0 0
17 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(2R)-2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]phenol
4.2 InChl
InChI=1S/C16H22O/c1-15(2)11-8-9-12(10-11)16(15,3)13-6-4-5-7-14(13)17/h4-7,11-12,17H,8-10H2,1-3H3/t11?,12?,16-/m0/s1
4.3 InChlKey
LIZPVLROUSCWGB-PPUFBPAQSA-N
4.4 Canonical SMILES
C[C@]1(C2CCC(C2)C1(C)C)C3=CC=CC=C3O
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
