3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 1 0 0 0 0 0999 V2000
3.2691 0.3785 -0.0405 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1940 1.2529 -0.8602 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8586 1.0607 0.8976 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3361 2.5294 0.6985 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4197 0.7121 0.1202 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9542 0.0808 0.5034 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1691 -0.4301 0.7903 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4230 -0.7914 0.0071 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8567 0.4107 -0.5269 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0841 2.7164 -0.6014 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2021 3.5491 0.8265 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7837 1.7251 -1.1713 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0399 -1.1750 1.1208 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1625 -1.9591 0.6462 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8189 -0.5221 -0.9317 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8950 -1.7680 -0.3079 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0096 -2.0927 0.7181 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4871 -2.1141 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5345 0.2742 -0.5279 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1072 -1.0828 -0.6011 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9272 -2.7546 -0.7396 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6654 0.9520 1.9745 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0547 2.7552 1.5004 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1934 0.4585 -0.9235 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0996 1.5662 0.0875 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4423 -0.1302 1.8099 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5537 -1.3290 0.8584 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1455 -1.0385 -1.0270 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0907 3.6989 -1.0650 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4371 3.5819 -0.0621 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4189 3.3412 1.7042 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6152 4.5573 0.9513 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3377 1.8924 -2.0883 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3727 -1.4419 1.9355 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5756 -2.8774 0.5340 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3286 -1.7944 1.7173 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5174 -0.2749 -1.7286 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0659 -3.0578 1.2147 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9526 -3.0946 -0.0245 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0755 -1.2031 -1.0728 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8590 -2.5878 -0.1901 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1305 -2.6677 -1.8124 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5940 -3.7824 -0.5595 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 19 1 0 0 0 0
2 19 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
3 22 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
4 23 1 0 0 0 0
5 7 1 0 0 0 0
5 24 1 0 0 0 0
5 25 1 0 0 0 0
6 9 2 0 0 0 0
6 13 1 0 0 0 0
7 8 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 14 1 0 0 0 0
8 28 1 0 0 0 0
9 12 1 0 0 0 0
9 15 1 0 0 0 0
10 12 2 0 0 0 0
10 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
13 17 2 0 0 0 0
13 34 1 0 0 0 0
14 18 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 16 2 0 0 0 0
15 37 1 0 0 0 0
16 17 1 0 0 0 0
16 21 1 0 0 0 0
17 38 1 0 0 0 0
18 20 2 0 0 0 0
18 39 1 0 0 0 0
19 20 1 0 0 0 0
20 40 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-2-[2-[(1S,2S)-2,6-dimethyl-1,2-dihydronaphthalen-1-yl]ethyl]-2,3-dihydropyran-6-one
4.2 InChl
InChI=1S/C19H22O2/c1-13-6-10-18-15(12-13)8-7-14(2)17(18)11-9-16-4-3-5-19(20)21-16/h3,5-8,10,12,14,16-17H,4,9,11H2,1-2H3/t14-,16-,17-/m0/s1
4.3 InChlKey
AIYMNSKXLDSRNB-XIRDDKMYSA-N
4.4 Canonical SMILES
C[C@H]1C=CC2=C([C@H]1CC[C@@H]3CC=CC(=O)O3)C=CC(=C2)C
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
