3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 63 0 0 0 0 0 0 0999 V2000
2.4223 -1.3619 -0.6637 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4618 1.2215 1.9304 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1163 -2.2780 -0.2491 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5914 -0.7279 2.0021 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5081 0.8629 0.0015 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3989 2.3313 -1.3814 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7489 0.8587 -0.7273 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9945 -0.3470 -0.3871 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9275 -0.0801 0.6262 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6459 -0.6053 0.4575 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8596 1.8786 -1.2820 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8178 0.5426 -1.6742 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6593 -0.3511 1.4072 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2167 0.6989 1.7468 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9444 0.4286 2.5307 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3174 -0.9171 1.2048 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2268 0.9528 2.6970 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6271 3.1395 -1.6415 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7868 -0.4710 -1.0899 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1596 -1.9005 -0.8627 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1260 -1.7284 -0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0704 -2.7018 -2.1270 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1657 -1.4102 -0.3640 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0377 -0.2598 -1.1424 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3643 -1.6739 0.2991 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3069 0.3631 -0.5948 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1082 0.6269 -1.2577 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4348 -0.7871 0.1837 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4227 1.2882 -0.7147 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6747 1.6916 -0.0384 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7612 1.0526 0.8128 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1219 -0.3367 0.3186 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6360 -1.1045 0.0778 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5924 -0.7972 -1.3028 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0942 2.1826 -0.5604 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3315 1.5128 -2.1723 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4251 1.4282 -1.8862 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4260 0.1742 -2.6307 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1868 0.6370 3.2809 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4412 1.5586 3.5735 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9200 3.9571 -1.8233 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2118 3.0291 -2.5600 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2892 3.4590 -0.8293 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6933 -0.5082 -1.7048 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3771 -1.4856 -1.0809 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0941 -0.2011 -0.0736 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7974 -3.5203 -2.1039 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0810 -3.1405 -2.2864 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2960 -2.0660 -2.9894 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4728 1.7337 2.7571 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1227 -0.0372 -1.6843 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4687 -2.5681 0.9076 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9889 1.5155 -1.8721 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3482 -1.0330 0.7179 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4290 2.6823 0.3601 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0140 1.7944 -1.0756 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6527 1.6890 0.8078 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4149 0.9718 1.8498 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9339 -0.7523 0.9239 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2715 -1.0225 0.3873 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4578 -0.3084 -0.7229 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 20 1 0 0 0 0
2 14 1 0 0 0 0
2 50 1 0 0 0 0
3 21 1 0 0 0 0
3 23 1 0 0 0 0
4 16 2 0 0 0 0
5 29 1 0 0 0 0
5 30 1 0 0 0 0
6 29 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 33 1 0 0 0 0
8 34 1 0 0 0 0
9 10 1 0 0 0 0
9 14 2 0 0 0 0
10 13 2 0 0 0 0
11 18 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 19 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
14 17 1 0 0 0 0
15 17 2 0 0 0 0
15 39 1 0 0 0 0
16 21 1 0 0 0 0
17 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 27 1 0 0 0 0
24 51 1 0 0 0 0
25 28 2 0 0 0 0
25 52 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
26 29 1 0 0 0 0
27 53 1 0 0 0 0
28 54 1 0 0 0 0
30 31 1 0 0 0 0
30 55 1 0 0 0 0
30 56 1 0 0 0 0
31 32 1 0 0 0 0
31 57 1 0 0 0 0
31 58 1 0 0 0 0
32 59 1 0 0 0 0
32 60 1 0 0 0 0
32 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
propyl 4-[8-(diethylaminomethyl)-7-hydroxy-2-methyl-4-oxochromen-3-yl]oxybenzoate
4.2 InChl
InChI=1S/C25H29NO6/c1-5-14-30-25(29)17-8-10-18(11-9-17)32-23-16(4)31-24-19(22(23)28)12-13-21(27)20(24)15-26(6-2)7-3/h8-13,27H,5-7,14-15H2,1-4H3
4.3 InChlKey
QNFNYEMAXLJBMX-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCOC(=O)C1=CC=C(C=C1)OC2=C(OC3=C(C2=O)C=CC(=C3CN(CC)CC)O)C
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
