3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 39 0 1 0 0 0 0 0999 V2000
-2.1570 -1.8974 0.7333 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4140 -0.0428 0.1680 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6257 -0.4371 0.0744 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3144 1.0796 -0.1850 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1385 -0.8428 0.0261 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1703 1.9251 0.7840 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9501 0.1271 0.9256 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3322 -1.3312 -0.7456 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6623 1.6068 0.6856 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1661 1.3312 0.0829 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8022 -1.0603 -0.3707 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5367 1.5735 -1.6314 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3176 -2.2634 0.6240 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7403 -0.8916 -1.3894 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0952 0.3672 -0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4891 0.7561 0.2287 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3461 -0.6102 1.1282 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8429 1.7508 1.8183 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0215 2.9962 0.5947 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0258 -0.0529 0.8026 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7264 -0.0880 1.9797 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1169 -2.3905 -0.5737 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1909 -1.1501 -1.8162 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0599 1.9153 -0.2865 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2018 2.1998 1.4341 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4555 2.3542 0.3155 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4326 -1.3697 -1.2122 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5866 1.6228 -1.9161 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0197 0.9527 -2.3698 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1520 2.5947 -1.7567 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3796 -2.5032 0.7556 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8397 -2.3471 1.6065 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8938 -3.0367 -0.0245 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7347 -1.3549 -1.3701 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1250 -1.4866 -2.0713 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8831 0.0940 -1.8297 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6084 -1.6451 1.4954 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6684 1.8168 0.4723 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 37 1 0 0 0 0
2 16 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 8 1 0 0 0 0
3 17 1 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
4 12 1 0 0 0 0
5 7 1 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
6 9 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
7 9 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 11 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 15 2 0 0 0 0
10 26 1 0 0 0 0
11 15 1 0 0 0 0
11 27 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 16 1 0 0 0 0
16 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R,4aS,8aR)-3-hydroxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-2-carbaldehyde
4.2 InChl
InChI=1S/C14H22O2/c1-13(2)5-4-6-14(3)8-10(9-15)11(16)7-12(13)14/h8-9,11-12,16H,4-7H2,1-3H3/t11-,12+,14-/m1/s1
4.3 InChlKey
WJDOMTAMQVNRCX-MBNYWOFBSA-N
4.4 Canonical SMILES
CC1(CCCC2(C1CC(C(=C2)C=O)O)C)C
4.5 lsomeric SMILES
C[C@]12CCCC([C@@H]1C[C@H](C(=C2)C=O)O)(C)C
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
