3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 59 0 1 0 0 0 0 0999 V2000
-1.2527 0.0973 0.7607 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0515 -2.5361 -0.3828 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2944 -2.8156 -0.5340 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0405 1.2285 -1.5827 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5359 0.4882 0.7683 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5866 1.2038 0.2258 N 0 0 2 0 0 0 0 0 0 0 0 0
-4.4014 2.3062 0.7866 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8890 3.6663 0.2709 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6057 1.2241 -1.2477 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8586 3.7228 -1.2509 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0741 2.5431 -1.8037 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0264 -0.1140 0.6936 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3783 2.3379 2.3215 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1354 -1.2103 0.1928 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7480 -1.0709 0.2410 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6975 -2.3772 -0.3251 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9260 -2.0956 -0.2266 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8749 -3.4024 -0.7932 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4868 -3.2656 -0.7456 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5376 -1.9281 -0.1616 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0325 -0.6372 0.3910 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1122 0.2505 0.7967 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4687 -0.3256 0.4759 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1110 0.2971 -0.5944 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1842 -0.6494 1.6292 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4705 0.5981 -0.5077 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1928 0.2492 0.6362 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5468 -0.3613 1.7114 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3149 1.7904 -1.2573 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1508 0.7858 -0.4882 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4466 2.1895 0.4677 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8795 3.8565 0.6591 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5293 4.4749 0.6440 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6265 1.0601 -1.6197 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9806 0.4406 -1.6879 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4074 4.6639 -1.5836 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8837 3.7002 -1.6405 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1387 2.5378 -2.8977 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0130 2.6514 -1.5456 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0742 -0.2738 0.4120 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9808 -0.1787 1.7867 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8592 3.2481 2.6974 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9251 1.4947 2.7547 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3523 2.3203 2.7058 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3024 -4.3157 -1.1987 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8640 -4.0754 -1.1146 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3538 1.2222 1.2099 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2530 -3.4047 -0.7713 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5573 0.5592 -1.4934 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6943 -1.1321 2.4714 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0984 -0.6250 2.6096 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1554 2.7097 -0.6802 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8102 2.0578 -2.1959 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2747 -0.1496 -1.0479 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1447 1.1958 -0.2835 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 22 1 0 0 0 0
2 16 1 0 0 0 0
2 48 1 0 0 0 0
3 20 2 0 0 0 0
4 26 1 0 0 0 0
4 29 1 0 0 0 0
5 27 1 0 0 0 0
5 30 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
7 8 1 0 0 0 0
7 13 1 0 0 0 0
7 31 1 0 0 0 0
8 10 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
9 11 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 11 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 14 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 15 1 0 0 0 0
14 16 2 0 0 0 0
15 17 2 0 0 0 0
16 18 1 0 0 0 0
17 19 1 0 0 0 0
17 20 1 0 0 0 0
18 19 2 0 0 0 0
18 45 1 0 0 0 0
19 46 1 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 47 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 26 1 0 0 0 0
24 49 1 0 0 0 0
25 28 2 0 0 0 0
25 50 1 0 0 0 0
26 27 2 0 0 0 0
27 28 1 0 0 0 0
28 51 1 0 0 0 0
29 30 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
30 54 1 0 0 0 0
30 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-8-[[(2S)-2-methylpiperidin-1-yl]methyl]chromen-4-one
4.2 InChl
InChI=1S/C24H25NO5/c1-15-4-2-3-9-25(15)13-18-20(26)7-6-17-23(27)19(14-30-24(17)18)16-5-8-21-22(12-16)29-11-10-28-21/h5-8,12,14-15,26H,2-4,9-11,13H2,1H3/t15-/m0/s1
4.3 InChlKey
PDDVWHNZUGPPBD-HNNXBMFYSA-N
4.4 Canonical SMILES
C[C@H]1CCCCN1CC2=C(C=CC3=C2OC=C(C3=O)C4=CC5=C(C=C4)OCCO5)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
