3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 37 0 1 0 0 0 0 0999 V2000
-0.0674 0.8386 2.3569 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2011 2.1568 -1.0082 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2904 -2.5285 0.2573 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8239 -0.4139 0.4326 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4532 0.9679 0.9850 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6888 1.6477 0.2305 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8580 0.7220 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5900 -0.3553 -0.8864 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3959 -1.3039 0.2525 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7189 -0.6730 0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1268 1.2728 -0.2456 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8674 0.4152 -0.7360 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8321 -1.4960 -0.2076 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2326 0.4519 -0.4654 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0850 -0.9316 -0.4448 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0687 -0.0493 -0.3427 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3155 0.7785 -0.2120 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2436 -1.4998 0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4359 -0.9153 1.1963 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3333 1.6198 0.9906 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0445 2.5040 0.8183 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9902 0.0998 -1.6824 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7902 -1.3672 -1.2591 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2593 2.3520 -0.2664 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7959 1.4739 -0.9817 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7441 -2.5793 -0.2004 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0906 1.7327 2.7050 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5047 2.7946 -0.8069 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2074 0.8924 -0.6525 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9451 -1.5723 -0.6156 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1029 0.3879 -0.8645 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6769 0.7653 0.8212 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1368 1.8223 -0.4907 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3205 -2.0822 0.0424 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9230 -1.9820 -0.6900 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6855 -1.5801 1.0206 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 27 1 0 0 0 0
2 6 1 0 0 0 0
2 28 1 0 0 0 0
3 9 2 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 19 1 0 0 0 0
5 6 1 0 0 0 0
5 20 1 0 0 0 0
6 7 1 0 0 0 0
6 21 1 0 0 0 0
7 10 1 0 0 0 0
7 11 2 0 0 0 0
8 12 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 10 1 0 0 0 0
10 13 2 0 0 0 0
11 14 1 0 0 0 0
11 24 1 0 0 0 0
12 16 2 0 0 0 0
12 25 1 0 0 0 0
13 15 1 0 0 0 0
13 26 1 0 0 0 0
14 15 2 0 0 0 0
14 29 1 0 0 0 0
15 30 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R,4R)-3,4-dihydroxy-2-(3-methylbut-2-enyl)-3,4-dihydro-2H-naphthalen-1-one
4.2 InChl
InChI=1S/C15H18O3/c1-9(2)7-8-12-13(16)10-5-3-4-6-11(10)14(17)15(12)18/h3-7,12,14-15,17-18H,8H2,1-2H3/t12-,14+,15+/m0/s1
4.3 InChlKey
PURPSZILBYSJEM-NWANDNLSSA-N
4.4 Canonical SMILES
CC(=CCC1C(C(C2=CC=CC=C2C1=O)O)O)C
4.5 lsomeric SMILES
CC(=CC[C@@H]1[C@H]([C@@H](C2=CC=CC=C2C1=O)O)O)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
