3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 55 0 1 0 0 0 0 0999 V2000
0.2737 0.9385 0.9645 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4329 -1.6735 -2.1613 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7393 1.6047 -2.5000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8931 -1.2820 1.6446 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4606 0.1364 -0.1599 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9605 3.6469 -1.0364 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8095 -2.7889 -0.1617 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2721 -1.2097 0.5365 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9993 0.8831 1.2275 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8659 -0.3266 -0.9956 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2985 -1.6605 -0.4626 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3675 -0.2033 -0.7679 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1294 0.8393 -0.4115 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0569 -2.0324 -1.0486 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9555 -0.8024 0.3461 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1542 0.5077 -1.6740 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5988 1.7064 -1.1344 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1460 -3.2406 -0.4699 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1843 -2.7161 0.5189 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3303 -0.6905 0.5540 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5290 0.6198 -1.4660 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3534 1.9715 1.6396 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2814 2.8224 -0.4352 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1171 0.0206 -0.3521 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1051 2.8967 1.0288 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1175 1.9638 3.1156 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8801 -0.4237 -0.4016 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7580 -0.3812 1.4947 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6985 0.8634 0.0466 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0184 -1.9898 2.5212 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7317 -0.3472 -2.0859 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2178 -1.6494 0.6318 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9664 -2.4909 -0.7297 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3146 -1.3252 1.0429 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7084 0.9804 -2.5452 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1272 -4.3346 -0.4292 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4148 -2.9506 -1.4911 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4049 -3.0779 0.7240 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1917 -3.0648 0.2680 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9499 -3.0111 1.5478 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1301 1.1770 -2.1797 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5935 3.7016 1.5648 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4870 1.0300 3.5516 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6236 2.7940 3.6188 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9536 2.0438 3.3274 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3078 2.3389 -2.7901 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3694 -0.8326 -1.2743 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2189 -0.7513 2.3559 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8402 0.6615 -0.8853 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0339 1.7772 -0.4217 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6352 -2.3991 3.3282 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2881 -1.3214 2.9901 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5465 -2.8426 2.0211 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 22 1 0 0 0 0
2 14 2 0 0 0 0
3 17 1 0 0 0 0
3 46 1 0 0 0 0
4 20 1 0 0 0 0
4 30 1 0 0 0 0
5 24 1 0 0 0 0
5 49 1 0 0 0 0
6 23 2 0 0 0 0
7 14 1 0 0 0 0
7 18 1 0 0 0 0
7 38 1 0 0 0 0
8 19 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 28 2 0 0 0 0
9 29 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 31 1 0 0 0 0
11 14 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 15 2 0 0 0 0
12 16 1 0 0 0 0
13 17 2 0 0 0 0
15 20 1 0 0 0 0
15 34 1 0 0 0 0
16 21 2 0 0 0 0
16 35 1 0 0 0 0
17 23 1 0 0 0 0
18 19 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
20 24 2 0 0 0 0
21 24 1 0 0 0 0
21 41 1 0 0 0 0
22 25 2 0 0 0 0
22 26 1 0 0 0 0
23 25 1 0 0 0 0
25 42 1 0 0 0 0
26 43 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
27 29 2 0 0 0 0
27 47 1 0 0 0 0
28 48 1 0 0 0 0
29 50 1 0 0 0 0
30 51 1 0 0 0 0
30 52 1 0 0 0 0
30 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-(2-imidazol-1-ylethyl)propanamide
4.2 InChl
InChI=1S/C21H23N3O6/c1-13-9-17(26)20(28)21(30-13)15(14-3-4-16(25)18(10-14)29-2)11-19(27)23-6-8-24-7-5-22-12-24/h3-5,7,9-10,12,15,25,28H,6,8,11H2,1-2H3,(H,23,27)
4.3 InChlKey
JZXMSDQJZSSNDU-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=O)C(=C(O1)C(CC(=O)NCCN2C=CN=C2)C3=CC(=C(C=C3)O)OC)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
