3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 49 0 0 0 0 0 0 0999 V2000
2.9222 0.5702 -1.7031 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1843 -0.7120 -1.0052 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3496 2.5419 0.5031 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9981 -1.2396 -0.0895 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0083 0.8970 -0.1297 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4085 1.3059 0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7782 0.8991 -0.2595 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4539 0.4899 -0.4167 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7503 1.3339 -1.3710 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6440 0.1943 0.8206 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8949 0.0246 -0.7329 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0443 -0.1527 0.6082 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6986 2.5339 0.6268 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6214 0.0515 -0.6479 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0625 2.1257 0.3408 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0226 2.9430 0.7839 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3744 -0.9361 0.3258 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8091 -0.7245 1.6308 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9442 -0.3246 -0.8881 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8809 -2.1724 0.1565 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7029 -0.8878 0.1369 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1368 -1.0859 1.3953 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0964 -1.8456 -0.1465 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3415 -3.0802 1.2615 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0351 -2.7497 -1.2256 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0876 1.2582 -2.2409 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0456 2.3863 -1.2790 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1566 -0.1158 1.7385 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7407 0.6258 -1.0874 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5580 -0.5098 -1.6284 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0997 3.1840 0.9773 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2374 3.8997 1.2523 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3168 -0.5698 1.3509 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3813 -0.8971 2.6155 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3848 -0.1755 -1.8707 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7176 -1.5259 2.2018 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9535 1.7832 0.5249 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0681 -2.2179 -0.1585 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7499 -2.6303 -0.5371 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3839 -1.6202 0.8864 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1940 -2.6233 2.2456 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4072 -3.3057 1.1536 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7797 -4.0195 1.2416 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9778 -2.0117 -2.0289 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2694 -3.5123 -1.4009 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0172 -3.2263 -1.3236 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3711 -1.6117 0.7281 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 14 1 0 0 0 0
2 8 1 0 0 0 0
2 23 1 0 0 0 0
3 15 1 0 0 0 0
3 37 1 0 0 0 0
4 21 1 0 0 0 0
4 47 1 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 10 2 0 0 0 0
6 8 2 0 0 0 0
6 13 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 15 2 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 12 1 0 0 0 0
10 28 1 0 0 0 0
11 17 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 14 2 0 0 0 0
12 18 1 0 0 0 0
13 16 2 0 0 0 0
13 31 1 0 0 0 0
14 19 1 0 0 0 0
15 16 1 0 0 0 0
16 32 1 0 0 0 0
17 20 2 0 0 0 0
17 33 1 0 0 0 0
18 22 2 0 0 0 0
18 34 1 0 0 0 0
19 21 2 0 0 0 0
19 35 1 0 0 0 0
20 24 1 0 0 0 0
20 25 1 0 0 0 0
21 22 1 0 0 0 0
22 36 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[4-hydroxy-2-methoxy-3-(3-methylbut-2-enyl)phenyl]-2H-chromen-7-ol
4.2 InChl
InChI=1S/C21H22O4/c1-13(2)4-7-18-19(23)9-8-17(21(18)24-3)15-10-14-5-6-16(22)11-20(14)25-12-15/h4-6,8-11,22-23H,7,12H2,1-3H3
4.3 InChlKey
CBCNITCGKSLSCT-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1=C(C=CC(=C1OC)C2=CC3=C(C=C(C=C3)O)OC2)O)C
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
