3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 37 0 0 0 0 0 0 0999 V2000
-0.2276 -0.4011 -0.0019 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4419 2.5427 -0.0219 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1054 3.6525 -0.0038 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0226 0.1734 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1424 -0.6906 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1927 1.5585 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4400 -0.1215 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3461 0.4141 0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4715 2.1123 0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0085 2.4324 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5860 1.2747 0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3097 1.7579 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0294 -2.0977 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6091 -0.3455 0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5677 -0.9591 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1608 -2.9150 -0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4286 -2.3460 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1998 -0.7123 -1.2044 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2151 -0.6983 1.2116 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3952 -1.4310 -1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4106 -1.4170 1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0006 -1.7833 -0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6225 3.1882 0.0054 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5764 1.7260 0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0526 -2.5770 -0.0049 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5703 -0.5358 0.0035 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0494 -3.9954 -0.0053 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3100 -2.9804 -0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7394 -0.4455 -2.1527 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7669 -0.4204 2.1624 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8546 -1.7164 -2.1498 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8820 -1.6917 2.1470 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9314 -2.3430 -0.0046 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1532 3.4717 -0.0309 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 8 1 0 0 0 0
2 12 1 0 0 0 0
2 34 1 0 0 0 0
3 10 2 0 0 0 0
4 5 1 0 0 0 0
4 6 2 0 0 0 0
5 7 1 0 0 0 0
5 13 2 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
7 11 1 0 0 0 0
7 15 2 0 0 0 0
8 12 2 0 0 0 0
8 14 1 0 0 0 0
9 11 2 0 0 0 0
9 23 1 0 0 0 0
10 12 1 0 0 0 0
11 24 1 0 0 0 0
13 16 1 0 0 0 0
13 25 1 0 0 0 0
14 18 2 0 0 0 0
14 19 1 0 0 0 0
15 17 1 0 0 0 0
15 26 1 0 0 0 0
16 17 2 0 0 0 0
16 27 1 0 0 0 0
17 28 1 0 0 0 0
18 20 1 0 0 0 0
18 29 1 0 0 0 0
19 21 2 0 0 0 0
19 30 1 0 0 0 0
20 22 2 0 0 0 0
20 31 1 0 0 0 0
21 22 1 0 0 0 0
21 32 1 0 0 0 0
22 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-hydroxy-2-phenylbenzo[h]chromen-4-one
4.2 InChl
InChI=1S/C19H12O3/c20-16-15-11-10-12-6-4-5-9-14(12)19(15)22-18(17(16)21)13-7-2-1-3-8-13/h1-11,21H
4.3 InChlKey
NXKPKOFDBHWAGX-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C2=C(C(=O)C3=C(O2)C4=CC=CC=C4C=C3)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
