3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 61 0 1 0 0 0 0 0999 V2000
-1.6339 2.6155 1.9100 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5738 0.5210 -1.7656 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2878 -2.0237 -1.5558 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4179 1.0303 -0.2773 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1189 -0.4377 -1.4919 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9861 -3.8011 0.7140 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6204 2.2761 -0.6401 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7284 0.4923 -0.2433 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6250 1.4730 0.0363 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0963 1.1348 0.0599 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5009 -0.8129 0.5020 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5690 1.3720 -0.8744 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7995 2.2110 -1.5035 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5701 3.2258 0.3848 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6208 2.4025 1.0038 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9937 1.5538 -0.8158 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4935 3.2959 1.1844 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2927 -2.0039 -0.1935 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5019 -0.8107 1.8968 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7263 4.1660 0.5859 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2391 0.4726 -0.6834 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7253 0.1262 -0.4074 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0855 -3.1928 0.5060 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2947 -1.9996 2.5963 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0865 -3.1907 1.9010 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0077 -0.9161 -1.2902 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1945 -0.1513 0.8523 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7597 -2.2360 -0.9134 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9465 -1.4711 1.2294 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2291 -2.5134 0.3464 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0674 -3.2849 -2.1844 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5977 0.4773 -0.8693 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7355 0.3028 -1.3236 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1109 2.1823 -0.2696 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3507 1.0863 1.1244 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0534 3.2128 -1.8641 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5536 1.6401 -2.4076 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8432 1.5665 -1.5120 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3474 2.1058 0.0566 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4537 4.0310 1.9825 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6679 0.0940 2.4712 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5680 3.6739 1.0762 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4400 4.9944 1.2466 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0545 4.6395 -0.3426 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9159 -4.1546 0.0348 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2966 -1.9985 3.6824 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9246 -4.1157 2.4468 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3982 3.3409 2.5118 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4186 -0.7126 -2.2755 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9746 0.6492 1.5532 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9829 -3.0389 -1.6107 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5321 -1.6810 2.2117 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0964 -3.1146 -3.2657 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0734 -3.6828 -1.9527 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8673 -3.9967 -1.9537 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4629 1.0069 -0.4619 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6855 -0.5841 -0.6183 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5786 0.6181 -1.9542 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2355 -4.3903 -0.0186 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 48 1 0 0 0 0
2 12 2 0 0 0 0
3 18 1 0 0 0 0
3 31 1 0 0 0 0
4 21 1 0 0 0 0
4 32 1 0 0 0 0
5 21 2 0 0 0 0
6 30 1 0 0 0 0
6 59 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 33 1 0 0 0 0
9 12 1 0 0 0 0
9 15 2 0 0 0 0
10 21 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 18 1 0 0 0 0
11 19 2 0 0 0 0
13 16 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 17 2 0 0 0 0
14 20 1 0 0 0 0
15 17 1 0 0 0 0
16 22 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 40 1 0 0 0 0
18 23 2 0 0 0 0
19 24 1 0 0 0 0
19 41 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
22 26 2 0 0 0 0
22 27 1 0 0 0 0
23 25 1 0 0 0 0
23 45 1 0 0 0 0
24 25 2 0 0 0 0
24 46 1 0 0 0 0
25 47 1 0 0 0 0
26 28 1 0 0 0 0
26 49 1 0 0 0 0
27 29 2 0 0 0 0
27 50 1 0 0 0 0
28 30 2 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
31 53 1 0 0 0 0
31 54 1 0 0 0 0
31 55 1 0 0 0 0
32 56 1 0 0 0 0
32 57 1 0 0 0 0
32 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 3-[4-hydroxy-1-[2-(4-hydroxyphenyl)ethyl]-6-methyl-2-oxopyridin-3-yl]-3-(2-methoxyphenyl)propanoate
4.2 InChl
InChI=1S/C25H27NO6/c1-16-14-21(28)24(25(30)26(16)13-12-17-8-10-18(27)11-9-17)20(15-23(29)32-3)19-6-4-5-7-22(19)31-2/h4-11,14,20,27-28H,12-13,15H2,1-3H3
4.3 InChlKey
PZVPWBQUDZTBCZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=C(C(=O)N1CCC2=CC=C(C=C2)O)C(CC(=O)OC)C3=CC=CC=C3OC)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
