3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 45 0 0 0 0 0 0 0999 V2000
0.5221 -1.9978 0.5285 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7589 -0.0217 -0.2064 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5807 2.3006 -1.1175 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3711 -3.2481 0.4547 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5649 0.5268 0.7556 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4283 2.1254 1.5572 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2402 -1.9368 1.7428 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3088 -1.3433 -0.9744 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6239 -0.2546 -1.3850 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7329 -0.0078 -0.8551 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6699 -1.7466 -1.4820 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2588 -0.8889 0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7654 -1.4156 -0.4856 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7455 -2.2748 0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5454 1.0671 -1.2489 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5331 -0.7295 0.6357 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1721 0.7599 -2.3579 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8248 1.2428 -0.7078 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3180 0.3452 0.2351 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7733 0.3283 0.7252 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0423 -1.6783 1.6200 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7004 1.8179 1.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4497 3.5137 -0.3793 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2954 3.5162 1.8153 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6825 -2.8234 -1.6944 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8965 -1.2769 -2.4434 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6345 -1.9769 0.4466 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7356 -1.6948 -0.9137 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2033 1.7877 -1.9878 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6109 0.7314 -3.2981 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1083 1.7703 -1.9376 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2261 0.6197 -2.6043 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7574 0.0713 0.3183 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6087 -0.2265 1.6563 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2975 -2.2105 2.2348 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4923 2.1088 1.6987 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8206 2.3731 0.0624 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7384 -0.1043 1.4714 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1188 4.2574 -0.8208 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7361 3.3622 0.6662 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4229 3.8886 -0.4371 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3056 3.6934 2.2444 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3804 4.0888 0.8867 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0517 3.8474 2.5335 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 14 1 0 0 0 0
2 13 1 0 0 0 0
2 20 1 0 0 0 0
3 18 1 0 0 0 0
3 23 1 0 0 0 0
4 14 2 0 0 0 0
5 19 1 0 0 0 0
5 38 1 0 0 0 0
6 22 1 0 0 0 0
6 24 1 0 0 0 0
7 21 2 0 0 0 0
8 9 2 0 0 0 0
8 11 1 0 0 0 0
8 14 1 0 0 0 0
9 10 1 0 0 0 0
9 17 1 0 0 0 0
10 12 1 0 0 0 0
10 15 2 0 0 0 0
11 13 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
12 16 2 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
15 18 1 0 0 0 0
15 29 1 0 0 0 0
16 19 1 0 0 0 0
16 21 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
18 19 2 0 0 0 0
20 22 1 0 0 0 0
20 33 1 0 0 0 0
20 34 1 0 0 0 0
21 35 1 0 0 0 0
22 36 1 0 0 0 0
22 37 1 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-hydroxy-6-methoxy-3-[2-(2-methoxyethoxy)ethyl]-4-methyl-2-oxochromene-8-carbaldehyde
4.2 InChl
InChI=1S/C17H20O7/c1-10-11(4-5-23-7-6-21-2)17(20)24-16-12(10)8-14(22-3)15(19)13(16)9-18/h8-9,19H,4-7H2,1-3H3
4.3 InChlKey
QSVDQIXSUDHAOF-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=O)OC2=C(C(=C(C=C12)OC)O)C=O)CCOCCOC
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
