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
2.1510 -1.9431 -0.1250 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7518 -1.0365 0.2735 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0706 -1.4093 -0.3773 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9648 0.3188 -0.5495 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1989 1.6574 -0.4371 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7830 1.2481 -0.1820 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6322 -0.1263 -0.0489 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9353 -0.7482 -0.2227 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5854 -0.7297 0.2069 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6986 0.1016 0.3301 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3215 2.0754 -0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5681 1.4945 0.1987 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1541 0.2438 0.3931 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0454 -0.4921 0.6031 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7156 -2.2082 0.3435 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7596 2.3876 0.3326 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8061 -0.8338 -0.6813 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2833 0.1497 -1.5860 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2772 2.2220 -1.3723 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5706 2.2779 0.3853 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2097 3.1509 -0.1558 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8624 0.3911 1.4386 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9025 0.9988 0.1337 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6601 0.1828 1.2115 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9826 -1.3708 1.2563 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4150 -2.5206 1.3486 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7174 -2.5954 0.1485 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0908 -2.7262 -0.3909 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1404 2.3726 1.3588 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5047 3.4289 0.1037 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5545 2.1055 -0.3631 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2526 -1.5554 -1.2904 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9757 0.0507 -1.3031 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1564 -1.6853 0.6850 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5673 -0.7601 0.1494 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 2 0 0 0 0
2 13 1 0 0 0 0
2 34 1 0 0 0 0
3 17 1 0 0 0 0
3 35 1 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 13 1 0 0 0 0
4 18 1 0 0 0 0
5 6 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
6 7 2 0 0 0 0
6 11 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
9 10 2 0 0 0 0
9 15 1 0 0 0 0
10 12 1 0 0 0 0
10 14 1 0 0 0 0
11 12 2 0 0 0 0
11 21 1 0 0 0 0
12 16 1 0 0 0 0
13 22 1 0 0 0 0
13 23 1 0 0 0 0
14 17 1 0 0 0 0
14 24 1 0 0 0 0
14 25 1 0 0 0 0
15 26 1 0 0 0 0
15 27 1 0 0 0 0
15 28 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-6-(2-hydroxyethyl)-2-(hydroxymethyl)-5,7-dimethyl-2,3-dihydroinden-1-one
4.2 InChl
InChI=1S/C14H18O3/c1-8-5-10-6-11(7-16)14(17)13(10)9(2)12(8)3-4-15/h5,11,15-16H,3-4,6-7H2,1-2H3/t11-/m0/s1
4.3 InChlKey
LGXRGPOUGZXSEB-NSHDSACASA-N
4.4 Canonical SMILES
CC1=CC2=C(C(=C1CCO)C)C(=O)C(C2)CO
4.5 lsomeric SMILES
CC1=CC2=C(C(=C1CCO)C)C(=O)[C@@H](C2)CO
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
