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
-1.8979 0.9044 1.4403 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3970 1.3554 -0.2433 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0507 -1.1262 0.1064 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0459 0.4084 0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0444 -1.8157 -0.7496 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4528 1.0232 0.0818 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4141 -1.6290 -0.4445 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4406 -1.2400 -0.5520 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4399 0.2604 -0.8229 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0814 -1.5703 1.5807 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5996 -0.8686 0.1213 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0560 1.1712 -0.1357 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5436 2.5199 -0.2679 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4290 0.6068 -0.1203 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0663 -2.8924 -0.5374 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7953 -1.7213 -1.8158 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4325 -1.5186 -1.5383 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5384 -2.7007 -0.2437 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1368 -1.7325 -1.2410 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8060 -1.4471 0.4597 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1949 0.4367 -1.8786 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4611 0.6296 -0.6630 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6174 -1.0327 2.2311 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0855 -1.4040 1.9809 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1259 -2.6416 1.6869 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5135 -1.2003 -0.3840 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7224 -1.0393 1.1951 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0116 2.2508 -0.2191 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9850 3.1329 0.4491 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1770 2.7267 -1.2790 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5812 2.8703 -0.2074 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8129 1.2298 1.4896 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 32 1 0 0 0 0
2 14 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 7 1 0 0 0 0
3 10 1 0 0 0 0
4 6 1 0 0 0 0
4 12 2 0 0 0 0
5 8 1 0 0 0 0
5 15 1 0 0 0 0
5 16 1 0 0 0 0
6 9 1 0 0 0 0
6 13 1 0 0 0 0
7 11 1 0 0 0 0
7 17 1 0 0 0 0
7 18 1 0 0 0 0
8 9 1 0 0 0 0
8 19 1 0 0 0 0
8 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 14 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 14 1 0 0 0 0
12 28 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4aS,8R)-8-hydroxy-4a,8-dimethyl-4,5,6,7-tetrahydro-3H-naphthalen-2-one
4.2 InChl
InChI=1S/C12H18O2/c1-11-5-3-6-12(2,14)10(11)8-9(13)4-7-11/h8,14H,3-7H2,1-2H3/t11-,12+/m0/s1
4.3 InChlKey
NGTFVDVHOJMAJY-NWDGAFQWSA-N
4.4 Canonical SMILES
CC12CCCC(C1=CC(=O)CC2)(C)O
4.5 lsomeric SMILES
C[C@@]12CCC[C@@](C1=CC(=O)CC2)(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
