3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 51 0 1 0 0 0 0 0999 V2000
-1.4737 -2.1597 -0.2003 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3837 1.4185 -0.9674 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8070 2.6737 -0.4301 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0080 -2.2590 0.7302 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4857 0.0367 1.0521 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8751 -2.0855 -0.5137 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1338 -0.4996 -0.3078 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5773 -0.9751 -0.8464 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3311 -1.2310 0.4541 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4267 -2.0770 -1.1708 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1625 0.3419 -0.7538 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5771 0.2723 -0.3278 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1481 -0.9748 -0.0563 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5736 -0.3872 0.5538 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3226 1.4414 -0.1547 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4572 -1.0501 0.4212 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6379 1.3585 0.3034 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2026 0.1164 0.5952 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7940 -0.8533 0.0649 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4946 0.8741 1.1442 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4517 2.6022 0.4764 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9354 -0.0579 0.1663 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6360 1.6693 1.2456 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8565 1.2033 0.7566 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9832 3.1665 -1.7561 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6972 -2.9409 -0.3148 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2502 0.3764 -0.1640 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2698 -0.9087 -1.6955 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6915 -1.0134 1.3213 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5810 -2.2927 0.5688 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8752 -1.9257 -2.1622 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0743 -3.0511 -1.1970 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5550 1.2482 1.5420 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2151 2.6670 -0.3058 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8556 3.5188 0.4372 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9355 2.6164 1.4596 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5738 2.6502 1.7079 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7000 1.8754 0.8704 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9559 0.8752 0.9254 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4005 4.0861 -1.8588 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6283 2.4444 -2.4986 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0356 3.3994 -1.9442 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0053 -2.3720 -0.8333 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0754 -3.8861 0.0843 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5457 -2.3469 -0.6688 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0198 -3.1592 -1.1464 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1180 -0.1347 -0.5939 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4827 0.5647 0.8897 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1130 1.3021 -0.7332 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 13 1 0 0 0 0
2 11 2 0 0 0 0
3 15 1 0 0 0 0
3 25 1 0 0 0 0
4 16 1 0 0 0 0
4 26 1 0 0 0 0
5 18 1 0 0 0 0
5 39 1 0 0 0 0
6 19 1 0 0 0 0
6 43 1 0 0 0 0
7 22 1 0 0 0 0
7 27 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 28 1 0 0 0 0
9 14 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
12 15 2 0 0 0 0
13 16 2 0 0 0 0
14 19 2 0 0 0 0
14 20 1 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
17 18 2 0 0 0 0
17 21 1 0 0 0 0
19 22 1 0 0 0 0
20 23 2 0 0 0 0
20 33 1 0 0 0 0
21 34 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
22 24 2 0 0 0 0
23 24 1 0 0 0 0
23 37 1 0 0 0 0
24 38 1 0 0 0 0
25 40 1 0 0 0 0
25 41 1 0 0 0 0
25 42 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-hydroxy-3-[(2-hydroxy-3-methoxyphenyl)methyl]-5,8-dimethoxy-6-methyl-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C20H22O7/c1-10-15(21)20(26-4)19-14(18(10)25-3)17(23)12(9-27-19)8-11-6-5-7-13(24-2)16(11)22/h5-7,12,21-22H,8-9H2,1-4H3
4.3 InChlKey
VYQRDDWHTRSYGE-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=C2C(=C1OC)C(=O)C(CO2)CC3=C(C(=CC=C3)OC)O)OC)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
