3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 52 0 1 0 0 0 0 0999 V2000
0.7959 -1.2247 0.9672 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3233 -2.0805 -1.6934 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6212 0.7144 -1.2957 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0385 3.4474 0.2422 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3745 1.4330 2.5076 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2033 -2.5546 0.5974 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7372 -2.6961 0.5809 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4063 -1.6733 -0.3325 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7586 -0.3271 -0.1849 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5161 -0.1838 0.4441 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5398 -2.9248 -0.7374 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6402 -3.4816 1.6868 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9439 1.0835 0.5918 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4031 0.8142 -0.6854 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8245 2.0760 -0.5464 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5963 2.2107 0.0952 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3357 1.2411 1.2781 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6451 1.1690 0.4765 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5233 3.2848 -1.0817 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5615 0.0263 0.9201 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8296 -0.0184 0.1072 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9381 0.6989 0.5328 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8688 -0.7757 -1.0545 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1119 0.6577 -0.2196 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0426 -0.8166 -1.8070 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1642 -0.0999 -1.3895 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0231 -3.7152 0.2937 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1104 -2.5237 1.6004 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4665 -1.6227 -0.0559 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5525 -2.9030 -0.6434 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7785 -2.2091 -1.5299 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8361 -3.9254 -1.0685 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4490 -3.3813 1.7618 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8797 -4.5315 1.4882 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0397 -3.2138 2.6719 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7502 -2.9510 -1.7662 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1444 2.1400 0.5823 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3982 1.0608 -0.5871 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8885 3.8041 -1.8081 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7815 3.9686 -0.2659 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4565 3.0496 -1.6026 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0336 -0.9323 0.8391 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8054 0.1308 1.9852 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8027 -0.2063 -1.5422 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6137 4.1449 -0.1067 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9066 1.2935 1.4413 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9998 -1.3357 -1.3886 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9849 1.2163 0.1051 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0832 -1.4061 -2.7183 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0779 -0.1316 -1.9756 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 10 1 0 0 0 0
2 8 1 0 0 0 0
2 36 1 0 0 0 0
3 14 1 0 0 0 0
3 44 1 0 0 0 0
4 16 1 0 0 0 0
4 45 1 0 0 0 0
5 17 2 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
7 8 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 9 1 0 0 0 0
8 29 1 0 0 0 0
9 10 1 0 0 0 0
9 14 2 0 0 0 0
10 13 2 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 16 1 0 0 0 0
13 17 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
15 19 1 0 0 0 0
17 18 1 0 0 0 0
18 20 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
20 21 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
22 46 1 0 0 0 0
23 25 2 0 0 0 0
23 47 1 0 0 0 0
24 26 2 0 0 0 0
24 48 1 0 0 0 0
25 26 1 0 0 0 0
25 49 1 0 0 0 0
26 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-phenyl-1-[(4R)-4,5,7-trihydroxy-2,2,6-trimethyl-3,4-dihydrochromen-8-yl]propan-1-one
4.2 InChl
InChI=1S/C21H24O5/c1-12-18(24)16(14(22)10-9-13-7-5-4-6-8-13)20-17(19(12)25)15(23)11-21(2,3)26-20/h4-8,15,23-25H,9-11H2,1-3H3/t15-/m1/s1
4.3 InChlKey
XEMFSBOBBNFLGA-OAHLLOKOSA-N
4.4 Canonical SMILES
CC1=C(C2=C(C(=C1O)C(=O)CCC3=CC=CC=C3)OC(C[C@H]2O)(C)C)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
