3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 63 0 0 0 0 0 0 0999 V2000
1.1986 -0.1635 0.8503 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9068 -2.9296 -0.2561 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4001 -2.7176 -0.9583 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9192 1.4358 -1.8245 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5486 0.5586 0.2496 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6302 0.8190 0.6162 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2240 3.4750 -0.4736 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3888 2.4410 -1.2363 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1327 3.2053 1.0322 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7664 1.0141 -0.8334 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4862 1.7531 1.3597 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9448 -0.5628 0.9786 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7746 4.8954 -0.8049 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0292 -1.5441 0.2961 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6599 -1.3054 0.2539 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5667 -2.6848 -0.2890 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8221 -2.2164 -0.3790 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7248 -3.5981 -0.9239 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3496 -3.3673 -0.9710 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6213 -1.9456 -0.4132 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0829 -0.6894 0.2442 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1628 0.1098 0.8255 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5028 -0.3634 0.2426 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4738 1.4028 1.5274 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0422 0.3883 -0.7996 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3182 -0.8039 1.2835 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4017 0.7005 -0.8011 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6776 -0.4916 1.2822 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2194 0.2605 0.2398 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9206 2.8534 -1.6678 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3141 0.0710 1.3498 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2727 3.3700 -0.7820 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5373 2.5655 -2.3158 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3202 2.6027 -1.0415 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1177 3.4217 1.3914 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8107 3.8755 1.5740 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7953 0.8058 -1.1572 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1126 0.3499 -1.4079 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3482 1.6045 2.4377 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5469 1.5746 1.1391 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8186 -0.7042 2.0603 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9988 -0.7710 0.7570 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3909 5.6302 -0.2763 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8659 5.0904 -1.8785 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7304 5.0607 -0.5184 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1270 -4.4952 -1.3871 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7099 -4.0898 -1.4700 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0881 -3.7677 -0.7149 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0730 2.2230 1.0494 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1508 1.3433 2.5722 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5326 1.6720 1.5262 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4114 0.7343 -1.6158 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9095 -1.3914 2.1023 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2515 -0.8667 2.1226 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8974 3.2288 -1.5661 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5161 3.1444 -0.7966 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3686 3.2965 -2.5614 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3307 -1.0239 1.3764 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3468 0.4007 1.1949 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9805 0.5063 2.2980 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 27 1 0 0 0 0
4 30 1 0 0 0 0
5 29 1 0 0 0 0
5 31 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
7 32 1 0 0 0 0
8 10 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 11 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 14 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
13 45 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 46 1 0 0 0 0
19 47 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 24 1 0 0 0 0
23 25 2 0 0 0 0
23 26 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
25 27 1 0 0 0 0
25 52 1 0 0 0 0
26 28 2 0 0 0 0
26 53 1 0 0 0 0
27 29 2 0 0 0 0
28 29 1 0 0 0 0
28 54 1 0 0 0 0
30 55 1 0 0 0 0
30 56 1 0 0 0 0
30 57 1 0 0 0 0
31 58 1 0 0 0 0
31 59 1 0 0 0 0
31 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(3,4-dimethoxyphenyl)-7-hydroxy-2-methyl-8-[(4-methylpiperidin-1-yl)methyl]chromen-4-one
4.2 InChl
InChI=1S/C25H29NO5/c1-15-9-11-26(12-10-15)14-19-20(27)7-6-18-24(28)23(16(2)31-25(18)19)17-5-8-21(29-3)22(13-17)30-4/h5-8,13,15,27H,9-12,14H2,1-4H3
4.3 InChlKey
GVDOWTXYHZFDNZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1CCN(CC1)CC2=C(C=CC3=C2OC(=C(C3=O)C4=CC(=C(C=C4)OC)OC)C)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
