3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 40 0 1 0 0 0 0 0999 V2000
0.5965 2.6308 0.8912 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6490 3.7608 -0.2143 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9195 -0.1778 1.2230 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6247 -1.5692 1.8155 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3352 0.4304 0.6117 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1241 -2.4831 0.8466 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3979 -0.3931 0.1701 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3438 -1.8016 0.2760 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1281 -0.1966 0.2967 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5455 0.2100 -0.4021 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4246 1.8246 0.4762 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4050 -2.5851 -0.1972 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6102 1.6068 -0.5183 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5566 2.4076 -0.0832 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6012 -0.5968 -0.8527 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5300 -1.9845 -0.7528 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3978 0.0413 0.8135 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9542 -0.4511 -1.0600 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5049 0.0245 -0.0351 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0610 -0.4679 -1.9086 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3364 -0.2301 -1.3961 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1817 0.4534 2.0855 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0001 -1.4380 2.7110 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5466 -2.0600 2.1507 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4221 -3.3904 1.3861 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5291 -2.7923 0.0230 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3590 -3.6693 -0.1327 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4912 2.0722 -0.9573 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4899 -0.1502 -1.2941 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3514 -2.5973 -1.1125 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5423 0.2388 1.8721 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9790 -0.6490 -1.4927 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4980 0.2091 0.3640 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9305 -0.6682 -2.9681 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3525 3.5559 0.7146 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1984 -0.2439 -2.0568 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5031 3.9836 -0.6228 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 35 1 0 0 0 0
2 14 1 0 0 0 0
2 37 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 9 1 0 0 0 0
3 22 1 0 0 0 0
4 6 1 0 0 0 0
4 23 1 0 0 0 0
4 24 1 0 0 0 0
5 7 2 0 0 0 0
5 11 1 0 0 0 0
6 8 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
8 12 2 0 0 0 0
9 17 2 0 0 0 0
9 18 1 0 0 0 0
10 13 2 0 0 0 0
10 15 1 0 0 0 0
11 14 2 0 0 0 0
12 16 1 0 0 0 0
12 27 1 0 0 0 0
13 14 1 0 0 0 0
13 28 1 0 0 0 0
15 16 2 0 0 0 0
15 29 1 0 0 0 0
16 30 1 0 0 0 0
17 19 1 0 0 0 0
17 31 1 0 0 0 0
18 20 2 0 0 0 0
18 32 1 0 0 0 0
19 21 2 0 0 0 0
19 33 1 0 0 0 0
20 21 1 0 0 0 0
20 34 1 0 0 0 0
21 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(9S)-9-phenyl-8,9-dihydro-7H-phenalene-1,2-diol
4.2 InChl
InChI=1S/C19H16O2/c20-16-11-14-8-4-7-13-9-10-15(12-5-2-1-3-6-12)18(17(13)14)19(16)21/h1-8,11,15,20-21H,9-10H2/t15-/m0/s1
4.3 InChlKey
GQNKUWPECMIGDZ-HNNXBMFYSA-N
4.4 Canonical SMILES
C1CC2=CC=CC3=CC(=C(C(=C23)[C@@H]1C4=CC=CC=C4)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
