3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 0 0 0 0 0 0999 V2000
-1.3303 1.8958 -0.4340 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9238 -2.9082 -0.4314 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2254 -1.7567 -1.3769 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2973 -0.0450 1.3253 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0289 0.0999 1.7644 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9989 2.5354 0.7601 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5771 -0.5200 -0.4569 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4872 0.5894 -1.3666 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0488 0.7592 -0.1608 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8333 0.5009 -2.0074 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2531 -0.6674 -1.0893 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3523 -1.6430 -0.1562 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6018 -1.4769 0.4428 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2983 0.9223 0.4379 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0739 -0.1974 0.7394 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9502 0.3947 -1.0038 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0995 1.7432 -1.0234 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4403 -2.6724 0.7693 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3736 1.5272 -0.3080 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5618 -0.8369 -0.7693 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7996 2.2568 0.7512 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4083 1.4282 0.6220 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5966 -0.9360 0.1608 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0199 0.1965 0.8563 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6097 -1.1896 1.9546 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8719 -0.3355 -2.7171 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0113 1.3891 -2.6300 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3521 2.7136 -1.1836 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1528 -3.0744 1.7461 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5087 -2.4341 0.7926 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3264 -3.4598 0.0164 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9113 2.4947 -0.4838 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2410 -1.7269 -1.3041 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0488 3.0434 0.9350 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7346 2.3141 1.1601 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0269 -1.9227 0.2940 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0470 -2.8925 -0.8439 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4468 0.8761 1.5887 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3951 -1.0820 2.7100 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0926 -1.5522 1.0409 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8808 -1.9047 2.3510 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 17 1 0 0 0 0
2 12 1 0 0 0 0
2 37 1 0 0 0 0
3 11 2 0 0 0 0
4 15 1 0 0 0 0
4 38 1 0 0 0 0
5 24 1 0 0 0 0
5 25 1 0 0 0 0
6 21 2 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 12 2 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 17 2 0 0 0 0
9 14 2 0 0 0 0
10 16 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
12 13 1 0 0 0 0
13 15 2 0 0 0 0
13 18 1 0 0 0 0
14 15 1 0 0 0 0
14 21 1 0 0 0 0
16 19 2 0 0 0 0
16 20 1 0 0 0 0
17 28 1 0 0 0 0
18 29 1 0 0 0 0
18 30 1 0 0 0 0
18 31 1 0 0 0 0
19 22 1 0 0 0 0
19 32 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
22 24 2 0 0 0 0
22 35 1 0 0 0 0
23 24 1 0 0 0 0
23 36 1 0 0 0 0
25 39 1 0 0 0 0
25 40 1 0 0 0 0
25 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,7-dihydroxy-3-[(4-methoxyphenyl)methyl]-6-methyl-4-oxochromene-8-carbaldehyde
4.2 InChl
InChI=1S/C19H16O6/c1-10-16(21)14(8-20)19-15(17(10)22)18(23)12(9-25-19)7-11-3-5-13(24-2)6-4-11/h3-6,8-9,21-22H,7H2,1-2H3
4.3 InChlKey
HDJKXNHPMVFURN-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=C2C(=C1O)C(=O)C(=CO2)CC3=CC=C(C=C3)OC)C=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
