3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 36 0 1 0 0 0 0 0999 V2000
-1.1180 2.9164 0.4260 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1755 -2.4125 0.4775 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8532 -0.2547 0.1385 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4533 1.1284 0.6407 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7254 1.6768 -0.1599 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0601 -0.7740 0.9168 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8843 0.7086 -0.1769 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3245 -1.2137 0.2568 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6890 -0.6685 0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1836 1.1672 -0.4506 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2562 0.1054 0.7087 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7760 -1.5528 -0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2639 0.2842 -0.4837 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0606 -1.0733 -0.2563 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1711 0.0324 -0.2768 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3522 0.9482 -0.4298 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0549 -1.0180 -1.3490 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0998 -0.2019 -0.9307 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2798 1.8448 0.5654 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1885 1.0883 1.7072 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4243 1.8719 -1.1965 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8343 -0.8100 1.9910 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2927 -1.8107 0.6479 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3681 2.2216 -0.6416 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3850 0.8885 1.4549 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6419 -2.6194 0.1538 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3582 3.5207 0.3713 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2629 0.6572 -0.6898 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9012 -1.7605 -0.2827 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2847 0.3755 -0.4048 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2970 1.4880 -1.3805 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3933 1.6901 0.3744 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1417 -1.6149 -1.3087 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9037 -1.7075 -1.2876 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0738 -0.5433 -2.3365 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 8 2 0 0 0 0
3 4 1 0 0 0 0
3 6 1 0 0 0 0
3 8 1 0 0 0 0
3 18 1 0 0 0 0
4 5 1 0 0 0 0
4 19 1 0 0 0 0
4 20 1 0 0 0 0
5 7 1 0 0 0 0
5 21 1 0 0 0 0
6 11 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 9 1 0 0 0 0
7 10 2 0 0 0 0
8 9 1 0 0 0 0
9 12 2 0 0 0 0
10 13 1 0 0 0 0
10 24 1 0 0 0 0
11 15 2 0 0 0 0
11 25 1 0 0 0 0
12 14 1 0 0 0 0
12 26 1 0 0 0 0
13 14 2 0 0 0 0
13 28 1 0 0 0 0
14 29 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,4S)-4-hydroxy-2-(3-methylbut-2-enyl)-3,4-dihydro-2H-naphthalen-1-one
4.2 InChl
InChI=1S/C15H18O2/c1-10(2)7-8-11-9-14(16)12-5-3-4-6-13(12)15(11)17/h3-7,11,14,16H,8-9H2,1-2H3/t11-,14+/m1/s1
4.3 InChlKey
BTQXIESSQVRLCV-RISCZKNCSA-N
4.4 Canonical SMILES
CC(=CCC1CC(C2=CC=CC=C2C1=O)O)C
4.5 lsomeric SMILES
CC(=CC[C@@H]1C[C@@H](C2=CC=CC=C2C1=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
