3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 46 0 1 0 0 0 0 0999 V2000
-4.5198 0.2687 -0.3373 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4785 1.2731 1.3308 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1892 -2.0378 -0.4422 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4113 2.7024 -0.2243 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9618 0.8767 0.3609 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0556 -0.0075 0.6399 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7988 -0.6065 0.5438 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3753 -0.0207 0.7227 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5841 0.1427 -0.5847 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1038 0.3257 -0.3339 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5782 -0.6568 1.8616 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8006 -1.9864 -0.1193 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7208 -0.7915 -0.2748 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3999 1.6092 -0.1670 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0876 -0.6231 -0.0425 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5880 0.6655 0.1245 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7620 1.7861 0.0654 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8311 -0.2126 -0.5687 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0062 -1.7465 0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3059 -1.5381 0.2547 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8596 -0.1833 0.4354 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1408 -2.5452 -1.7728 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5958 3.3059 -1.5033 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8202 -0.6577 1.4222 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9811 0.9865 -1.1594 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7348 -0.7190 -1.2388 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9521 -1.0809 2.6554 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4717 -1.2887 1.8185 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8971 0.3420 2.1807 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0222 -2.6190 0.3236 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6172 -1.9312 -1.1980 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7405 -2.5321 0.0220 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0245 1.8294 0.7490 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1743 2.7821 0.1994 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8665 -1.1551 -1.1200 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3105 0.5200 -1.2286 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4582 -0.2421 0.3250 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6352 -2.7578 -0.0868 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9973 -2.3717 0.3144 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0803 -3.0530 -2.0094 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0419 -1.7565 -2.5105 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6723 -3.2741 -1.8318 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2588 3.9509 -1.7294 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4987 3.9214 -1.4653 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7112 2.5601 -2.2965 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 18 1 0 0 0 0
2 8 1 0 0 0 0
2 33 1 0 0 0 0
3 13 1 0 0 0 0
3 22 1 0 0 0 0
4 14 1 0 0 0 0
4 23 1 0 0 0 0
5 16 1 0 0 0 0
5 21 1 0 0 0 0
6 21 2 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
8 9 1 0 0 0 0
8 24 1 0 0 0 0
9 10 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 13 1 0 0 0 0
10 14 2 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 15 2 0 0 0 0
14 17 1 0 0 0 0
15 16 1 0 0 0 0
15 19 1 0 0 0 0
16 17 2 0 0 0 0
17 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
19 20 2 0 0 0 0
19 38 1 0 0 0 0
20 21 1 0 0 0 0
20 39 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-(2-hydroxy-3-methoxy-3-methylbutyl)-5,7-dimethoxychromen-2-one
4.2 InChl
InChI=1S/C17H22O6/c1-17(2,22-5)14(18)8-11-12(20-3)9-13-10(16(11)21-4)6-7-15(19)23-13/h6-7,9,14,18H,8H2,1-5H3
4.3 InChlKey
OWHTXFVUUCBRRM-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C(CC1=C(C=C2C(=C1OC)C=CC(=O)O2)OC)O)OC
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
