3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 33 0 1 0 0 0 0 0999 V2000
-1.7420 1.4615 0.4183 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0554 0.1071 -0.7561 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1379 0.4257 0.2151 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7532 -0.7589 1.1361 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3098 0.1173 0.1970 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7275 -0.4774 1.5043 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2430 -1.3711 -1.1418 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7499 -1.9734 0.1790 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1756 1.0107 -1.9731 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1214 1.7965 0.9207 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5476 0.3068 -0.4077 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5428 -0.6447 -0.2917 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3908 -0.9041 2.0115 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2342 -1.3991 1.8116 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7959 0.2255 2.3414 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0128 -1.4425 -1.9186 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6221 -1.9099 -1.5361 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1019 -2.7824 0.5318 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7554 -2.3894 0.0555 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0246 0.7145 -2.5978 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3184 2.0579 -1.6896 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7229 0.9588 -2.5970 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1733 2.6100 0.1890 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2538 1.9807 1.5546 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9904 1.8939 1.5831 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7300 1.1310 -1.1069 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3149 0.3589 0.3740 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7332 -0.6182 -0.9564 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8567 -0.2864 -1.2778 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3853 -1.7253 -0.3449 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3911 -0.4759 0.3824 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4052 1.4510 1.1294 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 32 1 0 0 0 0
2 3 1 0 0 0 0
2 5 1 0 0 0 0
2 7 1 0 0 0 0
2 9 1 0 0 0 0
3 4 1 0 0 0 0
3 10 1 0 0 0 0
3 11 1 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
4 13 1 0 0 0 0
5 6 1 0 0 0 0
5 12 1 0 0 0 0
6 14 1 0 0 0 0
6 15 1 0 0 0 0
7 8 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2R,4R)-1,2,7,7-tetramethylbicyclo[2.2.1]heptan-2-ol
4.2 InChl
InChI=1S/C11H20O/c1-9(2)8-5-6-10(9,3)11(4,12)7-8/h8,12H,5-7H2,1-4H3/t8-,10-,11-/m1/s1
4.3 InChlKey
LFYXNXGVLGKVCJ-FBIMIBRVSA-N
4.4 Canonical SMILES
CC1(C2CCC1(C(C2)(C)O)C)C
4.5 lsomeric SMILES
C[C@@]12CC[C@@H](C1(C)C)C[C@@]2(C)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
