3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 36 0 1 0 0 0 0 0999 V2000
-0.4660 -0.7499 -0.1323 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7909 3.1537 -0.2458 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2606 2.3638 -0.0014 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9991 -2.3235 0.1369 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3101 0.3072 0.3500 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0391 1.6100 -0.3998 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3578 0.8680 -0.0755 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7533 -0.1232 0.1928 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4074 1.9902 -0.2182 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8681 -0.4413 -0.0631 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7319 1.1084 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7584 -1.5144 -0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7128 0.3084 1.1083 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1225 -0.9510 -0.8671 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1311 -1.2767 0.0702 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6160 0.0316 0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0423 -0.0879 0.9637 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4520 -1.3474 -1.0116 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4120 -0.9157 -0.0963 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3888 -2.0103 0.2133 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1018 0.4275 1.4236 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6685 2.4168 -0.0082 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2233 1.5069 -1.4756 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3846 -2.5353 -0.0112 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4375 0.9552 1.9370 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3972 -1.2904 -1.6014 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6741 0.2649 0.1387 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7899 0.2487 1.6760 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7407 -1.9895 -1.8386 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4474 -1.2235 -0.2093 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2296 2.3122 0.0581 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6288 -1.4625 1.1309 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7347 -1.4892 -0.6859 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9314 -2.9604 0.2590 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 10 1 0 0 0 0
2 9 2 0 0 0 0
3 11 1 0 0 0 0
3 31 1 0 0 0 0
4 15 1 0 0 0 0
4 20 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 21 1 0 0 0 0
6 9 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 11 2 0 0 0 0
8 13 2 0 0 0 0
8 14 1 0 0 0 0
10 12 2 0 0 0 0
11 16 1 0 0 0 0
12 15 1 0 0 0 0
12 24 1 0 0 0 0
13 17 1 0 0 0 0
13 25 1 0 0 0 0
14 18 2 0 0 0 0
14 26 1 0 0 0 0
15 16 2 0 0 0 0
16 27 1 0 0 0 0
17 19 2 0 0 0 0
17 28 1 0 0 0 0
18 19 1 0 0 0 0
18 29 1 0 0 0 0
19 30 1 0 0 0 0
20 32 1 0 0 0 0
20 33 1 0 0 0 0
20 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-hydroxy-7-methoxy-2-phenyl-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C16H14O4/c1-19-11-7-12(17)16-13(18)9-14(20-15(16)8-11)10-5-3-2-4-6-10/h2-8,14,17H,9H2,1H3
4.3 InChlKey
ORJDDOBAOGKRJV-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=C2C(=O)CC(OC2=C1)C3=CC=CC=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
