3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
28 29 0 1 0 0 0 0 0999 V2000
-2.7727 1.0655 1.1657 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9968 -2.6589 -0.1541 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7239 1.2021 0.2735 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4151 -1.1454 -0.3861 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4902 -0.1683 -0.8971 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4469 1.1949 -0.2135 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0587 -0.4870 -0.2221 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0766 1.8517 -0.3752 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0888 0.9117 -0.1803 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8424 -1.8477 0.9094 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0835 -1.2975 -0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3703 1.4655 -0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3480 -0.7344 0.0763 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4913 0.6478 0.1147 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3256 -1.9207 -1.1600 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3409 -0.0159 -1.9747 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4834 -0.6179 -0.7771 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2119 1.8440 -0.6551 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9854 2.6858 0.3313 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9977 2.2579 -1.3917 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8132 -1.1754 1.7726 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1895 -2.6941 1.1453 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8590 -2.2454 0.8199 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4864 2.5475 -0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2272 -1.3668 0.1727 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7648 1.9560 1.5559 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8836 -3.0440 -0.0491 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6367 2.1708 0.2760 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 26 1 0 0 0 0
2 11 1 0 0 0 0
2 27 1 0 0 0 0
3 14 1 0 0 0 0
3 28 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 10 1 0 0 0 0
4 15 1 0 0 0 0
5 6 1 0 0 0 0
5 16 1 0 0 0 0
5 17 1 0 0 0 0
6 8 1 0 0 0 0
6 18 1 0 0 0 0
7 9 2 0 0 0 0
7 11 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 12 1 0 0 0 0
10 21 1 0 0 0 0
10 22 1 0 0 0 0
10 23 1 0 0 0 0
11 13 2 0 0 0 0
12 14 2 0 0 0 0
12 24 1 0 0 0 0
13 14 1 0 0 0 0
13 25 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6R,8S)-8-methyl-5,6,7,8-tetrahydronaphthalene-1,3,6-triol
4.2 InChl
InChI=1S/C11H14O3/c1-6-2-8(12)3-7-4-9(13)5-10(14)11(6)7/h4-6,8,12-14H,2-3H2,1H3/t6-,8+/m0/s1
4.3 InChlKey
WEHCLKPVYGSJHR-POYBYMJQSA-N
4.4 Canonical SMILES
C[C@H]1C[C@H](CC2=C1C(=CC(=C2)O)O)O
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
