3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 0 0 0 0 0 0999 V2000
1.5047 -2.1543 -0.3026 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7093 2.4610 0.6168 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2673 1.7273 0.6754 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6568 0.6383 -1.5965 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0609 -0.7335 -0.3922 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6560 -2.8738 -0.2745 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8101 0.3399 0.9152 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0235 0.1749 0.1697 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3028 -0.5723 0.2091 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5926 0.4247 0.3530 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4383 -1.1132 -0.1539 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7466 -0.3328 0.3911 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0049 1.1661 0.3026 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1411 -1.9508 -0.1379 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7824 -1.4359 -0.3453 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5332 0.0441 -0.6974 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3568 0.8593 0.1139 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3255 -0.4827 1.6513 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7448 -0.4402 -0.2096 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8988 0.2710 -0.5258 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6910 -0.2555 1.8229 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4777 0.1212 0.7343 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4596 3.3479 -0.4704 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9878 0.7693 -2.8495 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0742 -2.4515 -0.5972 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0296 0.1450 -1.6537 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1057 1.6408 0.2221 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7253 -0.7761 2.5091 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1290 -0.3758 2.8101 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6949 1.8064 0.7765 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4068 3.6352 -0.9376 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8019 2.8972 -1.2209 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9784 4.2474 -0.0767 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5855 0.0747 -0.2594 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0318 0.1889 1.8501 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7408 1.0669 -3.5867 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5732 -0.1864 -3.1879 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2363 1.5659 -2.8248 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 14 1 0 0 0 0
2 13 1 0 0 0 0
2 23 1 0 0 0 0
3 10 1 0 0 0 0
3 30 1 0 0 0 0
4 20 1 0 0 0 0
4 24 1 0 0 0 0
5 19 1 0 0 0 0
5 34 1 0 0 0 0
6 14 2 0 0 0 0
7 22 1 0 0 0 0
7 35 1 0 0 0 0
8 10 1 0 0 0 0
8 11 2 0 0 0 0
8 13 1 0 0 0 0
9 10 2 0 0 0 0
9 12 1 0 0 0 0
9 14 1 0 0 0 0
11 15 1 0 0 0 0
12 16 2 0 0 0 0
12 18 1 0 0 0 0
13 17 2 0 0 0 0
15 19 2 0 0 0 0
15 25 1 0 0 0 0
16 20 1 0 0 0 0
16 26 1 0 0 0 0
17 19 1 0 0 0 0
17 27 1 0 0 0 0
18 21 2 0 0 0 0
18 28 1 0 0 0 0
20 22 2 0 0 0 0
21 22 1 0 0 0 0
21 29 1 0 0 0 0
23 31 1 0 0 0 0
23 32 1 0 0 0 0
23 33 1 0 0 0 0
24 36 1 0 0 0 0
24 37 1 0 0 0 0
24 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4,7-dihydroxy-3-(4-hydroxy-3-methoxyphenyl)-5-methoxychromen-2-one
4.2 InChl
InChI=1S/C17H14O7/c1-22-11-5-8(3-4-10(11)19)14-16(20)15-12(23-2)6-9(18)7-13(15)24-17(14)21/h3-7,18-20H,1-2H3
4.3 InChlKey
BVDQKWLFBDPRGG-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=CC2=C1C(=C(C(=O)O2)C3=CC(=C(C=C3)O)OC)O)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
