3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 38 0 1 0 0 0 0 0999 V2000
0.9561 0.9616 -0.1862 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9213 -2.6434 -0.5291 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5853 -0.2262 0.3041 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1096 -1.4229 -0.5020 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1599 -0.2885 -0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4130 0.9031 -0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3880 -1.5516 -0.3730 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5861 -0.2469 -0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0866 -0.0566 0.2051 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2049 1.0297 0.1066 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0483 2.1368 -0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4316 2.1970 0.0936 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4566 -1.3689 0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9218 -0.6877 1.1269 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6344 0.7304 -0.8080 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6001 1.1445 0.2309 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8434 -1.2383 0.1543 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4157 0.0188 0.2533 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3049 -0.5318 1.0358 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0175 0.8862 -0.8991 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8527 0.2550 0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3199 -0.3337 1.3664 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5748 -2.3436 -0.1321 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3407 -1.3141 -1.5684 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4706 3.0574 -0.0065 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9018 3.1755 0.1748 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0820 -2.3850 -0.0285 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5068 -1.3049 1.9193 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0079 1.2222 -1.5470 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0694 2.1235 0.3140 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4703 -2.1251 0.1773 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4915 0.1251 0.3514 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9553 -1.0237 1.7531 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4447 1.4962 -1.6896 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9296 0.3756 -0.0488 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 6 1 0 0 0 0
2 7 2 0 0 0 0
3 4 1 0 0 0 0
3 9 1 0 0 0 0
3 22 1 0 0 0 0
4 7 1 0 0 0 0
4 23 1 0 0 0 0
4 24 1 0 0 0 0
5 6 2 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
6 11 1 0 0 0 0
8 10 1 0 0 0 0
8 13 2 0 0 0 0
9 14 2 0 0 0 0
9 15 1 0 0 0 0
10 12 1 0 0 0 0
10 16 2 0 0 0 0
11 12 2 0 0 0 0
11 25 1 0 0 0 0
12 26 1 0 0 0 0
13 17 1 0 0 0 0
13 27 1 0 0 0 0
14 19 1 0 0 0 0
14 28 1 0 0 0 0
15 20 2 0 0 0 0
15 29 1 0 0 0 0
16 18 1 0 0 0 0
16 30 1 0 0 0 0
17 18 2 0 0 0 0
17 31 1 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 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-phenyl-2,3-dihydrobenzo[f]chromen-1-one
4.2 InChl
InChI=1S/C19H14O2/c20-16-12-18(14-7-2-1-3-8-14)21-17-11-10-13-6-4-5-9-15(13)19(16)17/h1-11,18H,12H2
4.3 InChlKey
XTWSWGKXWMYSLP-UHFFFAOYSA-N
4.4 Canonical SMILES
C1C(OC2=C(C1=O)C3=CC=CC=C3C=C2)C4=CC=CC=C4
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
