3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 31 0 1 0 0 0 0 0999 V2000
-2.1352 -0.6647 -1.6911 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7523 2.9324 0.0331 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6771 -2.5166 0.2896 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1316 -1.1014 0.2779 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0179 0.8626 0.1974 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0482 -0.6089 -0.2644 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8224 1.5935 -0.4539 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4866 0.8692 -0.2373 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7320 -1.3142 0.0431 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5243 -0.5169 -0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0412 1.0202 1.7278 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2363 -1.3911 0.2982 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7041 1.5655 -0.3241 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7494 -1.1754 0.1661 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9223 0.9070 -0.1506 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9443 -0.4612 0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9239 1.3622 -0.1755 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9784 1.6596 -1.5382 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1921 0.5230 2.2064 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9595 0.6026 2.1522 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0180 2.0756 2.0181 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1770 -0.8701 0.0880 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1534 -1.5476 1.3782 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3207 -2.3795 -0.1693 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7173 2.6331 -0.5301 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2223 -1.5956 -1.9588 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7808 -2.2464 0.3514 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5966 3.3655 -0.1797 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8501 1.4691 -0.2134 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9609 -2.0449 0.4411 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 7 1 0 0 0 0
2 28 1 0 0 0 0
3 9 2 0 0 0 0
4 16 1 0 0 0 0
4 30 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 17 1 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
7 8 1 0 0 0 0
7 18 1 0 0 0 0
8 10 2 0 0 0 0
8 13 1 0 0 0 0
9 10 1 0 0 0 0
10 14 1 0 0 0 0
11 19 1 0 0 0 0
11 20 1 0 0 0 0
11 21 1 0 0 0 0
12 22 1 0 0 0 0
12 23 1 0 0 0 0
12 24 1 0 0 0 0
13 15 2 0 0 0 0
13 25 1 0 0 0 0
14 16 2 0 0 0 0
14 27 1 0 0 0 0
15 16 1 0 0 0 0
15 29 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3S,4R)-2,4,7-trihydroxy-2,3-dimethyl-3,4-dihydronaphthalen-1-one
4.2 InChl
InChI=1S/C12H14O4/c1-6-10(14)8-4-3-7(13)5-9(8)11(15)12(6,2)16/h3-6,10,13-14,16H,1-2H3/t6-,10+,12+/m0/s1
4.3 InChlKey
PJAZMXDMTZUGJC-ISROVCFRSA-N
4.4 Canonical SMILES
C[C@H]1[C@H](C2=C(C=C(C=C2)O)C(=O)[C@]1(C)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
