3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 42 0 1 0 0 0 0 0999 V2000
3.7223 0.9486 -0.3221 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8566 1.7140 -1.1149 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0527 0.0627 -0.5082 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1571 -0.2985 0.5195 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1585 -0.9116 -0.4020 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0993 -0.4874 0.7443 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3761 0.6303 0.4600 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6244 -1.7502 0.3135 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7420 -2.3647 -0.2544 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3787 1.5065 -0.3984 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6081 0.9490 0.5718 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5151 -2.7204 0.0568 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5703 1.9171 0.0668 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0689 0.5501 -0.9016 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3556 0.2873 1.5786 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7926 -3.4062 -0.5259 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9347 3.3735 0.1162 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4405 -0.0747 -1.5254 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7233 -0.2198 1.5268 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7192 -0.8279 -1.3452 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5681 -0.5665 1.7018 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9563 -1.1689 0.8033 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0611 1.6648 0.6427 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3183 -1.8544 -0.5256 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1515 -2.0949 1.2110 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3282 2.2505 -0.7584 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9793 1.2983 1.5431 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7761 -3.7740 0.1198 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3726 0.5058 -1.7392 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7416 -0.3108 -0.9705 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8620 -0.6703 1.4221 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1384 1.0519 1.6414 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8528 0.2574 2.5512 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2397 -3.2471 -1.5125 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3798 -4.4207 -0.5135 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5848 -3.3656 0.2273 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1569 3.6740 1.1452 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1255 4.0148 -0.2489 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8169 3.5687 -0.5017 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4154 0.3917 0.0715 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2859 1.6156 -1.9818 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 40 1 0 0 0 0
2 14 1 0 0 0 0
2 41 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 10 1 0 0 0 0
3 18 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 19 1 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 20 1 0 0 0 0
6 11 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
7 23 1 0 0 0 0
8 12 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 12 2 0 0 0 0
9 16 1 0 0 0 0
10 13 2 0 0 0 0
10 26 1 0 0 0 0
11 13 1 0 0 0 0
11 27 1 0 0 0 0
12 28 1 0 0 0 0
13 17 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,4aS,5S,8aR)-5-[(2S)-1-hydroxypropan-2-yl]-3,8-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalen-2-ol
4.2 InChl
InChI=1S/C15H24O2/c1-9-4-5-12(11(3)8-16)14-6-10(2)15(17)7-13(9)14/h4,6,11-17H,5,7-8H2,1-3H3/t11-,12-,13+,14-,15-/m1/s1
4.3 InChlKey
KOEIHUNMBSXMQT-UXXRCYHCSA-N
4.4 Canonical SMILES
CC1=CC[C@@H]([C@@H]2[C@H]1C[C@H](C(=C2)C)O)[C@H](C)CO
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
