3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 33 0 0 0 0 0 0 0999 V2000
-0.3379 1.1532 -0.0621 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8651 -2.3053 0.3593 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9022 -2.5873 0.3461 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2940 -0.2778 0.0721 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4759 0.0385 0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6971 0.9739 -0.0606 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0275 -1.2218 0.2059 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9115 0.3699 0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4354 -1.4632 0.2190 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6857 -0.4001 0.0669 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4897 2.1138 -0.1989 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6102 0.3830 -1.1636 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5733 0.6705 1.2349 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4763 0.7413 -0.0723 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8798 1.9959 -0.2047 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9693 0.6966 -1.1801 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9322 0.9843 1.2183 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6303 0.9974 0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2028 -2.8628 -0.8966 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1684 -1.3678 0.1692 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0333 3.0944 -0.3026 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1079 0.1622 -2.1024 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0425 0.6649 2.1839 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5590 0.6532 -0.0771 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4988 2.8819 -0.3125 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5124 0.7091 -2.1206 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4470 1.2187 2.1455 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6883 1.2423 -0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7487 -2.1657 -1.5353 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3107 -3.2232 -1.4214 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8524 -3.7251 -0.7179 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 6 1 0 0 0 0
2 7 1 0 0 0 0
2 19 1 0 0 0 0
3 9 2 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 10 2 0 0 0 0
5 7 2 0 0 0 0
5 8 1 0 0 0 0
6 11 2 0 0 0 0
7 9 1 0 0 0 0
8 12 2 0 0 0 0
8 13 1 0 0 0 0
10 14 1 0 0 0 0
10 20 1 0 0 0 0
11 15 1 0 0 0 0
11 21 1 0 0 0 0
12 16 1 0 0 0 0
12 22 1 0 0 0 0
13 17 2 0 0 0 0
13 23 1 0 0 0 0
14 15 2 0 0 0 0
14 24 1 0 0 0 0
15 25 1 0 0 0 0
16 18 2 0 0 0 0
16 26 1 0 0 0 0
17 18 1 0 0 0 0
17 27 1 0 0 0 0
18 28 1 0 0 0 0
19 29 1 0 0 0 0
19 30 1 0 0 0 0
19 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-methoxy-2-phenylchromen-4-one
4.2 InChl
InChI=1S/C16H12O3/c1-18-16-14(17)12-9-5-6-10-13(12)19-15(16)11-7-3-2-4-8-11/h2-10H,1H3
4.3 InChlKey
ZAIANDVQAMEDFL-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(OC2=CC=CC=C2C1=O)C3=CC=CC=C3
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
