3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 59 0 1 0 0 0 0 0999 V2000
1.1251 2.0171 0.0068 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7105 -0.8423 -1.3814 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0591 -1.3604 2.8890 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1626 -2.2230 -1.4095 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7336 1.1953 0.1835 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8431 -0.6983 0.1957 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5263 1.3129 -2.9605 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4910 0.8307 2.2598 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1676 -0.8633 0.9517 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4192 0.5332 -0.8429 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2109 -0.2700 0.7518 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7889 0.0524 2.2020 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7226 -0.3879 0.6007 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6450 0.7332 -0.2055 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6703 -0.2610 2.5041 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2632 -1.2612 -0.3432 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5659 0.3780 1.4057 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2367 0.4333 -1.1737 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6470 -1.3683 -0.4824 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9497 0.2706 1.2667 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9228 0.7787 2.4395 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6872 3.0481 -0.8064 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7221 1.5200 -2.0589 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4903 -0.6024 0.3227 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3483 -1.7271 -1.0506 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1894 2.8732 -1.8040 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6275 0.3025 1.2023 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6404 -0.6740 -0.3143 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2805 4.3788 -0.4724 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6705 -2.1669 -0.3720 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4785 -2.9829 -1.3128 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2317 -2.9691 -2.1914 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7997 -1.2665 0.5368 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9857 1.0986 2.4701 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3703 -0.5557 2.9092 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5590 -1.8290 -0.9419 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1844 1.0820 2.1381 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0871 1.6987 1.9201 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5954 0.8761 1.8972 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2613 1.7875 2.6961 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1608 0.1139 3.2766 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6254 -1.3330 -2.0386 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5274 3.6857 -2.4359 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0302 4.6561 0.5566 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9149 5.1714 -1.1334 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3707 4.3399 -0.5641 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4803 -2.6153 0.6094 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1987 -2.9013 -0.9890 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3321 -1.3062 -0.2246 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1918 -3.4676 -0.3730 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5592 -2.7099 -1.8426 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0213 -3.7113 -1.9241 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3370 -0.8037 -2.1246 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2644 -0.0962 0.8329 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6342 -3.6460 -1.5712 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6113 -2.3150 -2.8136 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8147 -3.5962 -2.8740 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 22 1 0 0 0 0
2 18 1 0 0 0 0
2 53 1 0 0 0 0
3 15 2 0 0 0 0
4 19 1 0 0 0 0
4 32 1 0 0 0 0
5 10 1 0 0 0 0
5 27 1 0 0 0 0
6 24 1 0 0 0 0
6 54 1 0 0 0 0
7 23 2 0 0 0 0
8 15 1 0 0 0 0
8 21 1 0 0 0 0
8 38 1 0 0 0 0
9 27 2 0 0 0 0
9 28 1 0 0 0 0
10 28 2 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 33 1 0 0 0 0
12 15 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 16 2 0 0 0 0
13 17 1 0 0 0 0
14 18 2 0 0 0 0
16 19 1 0 0 0 0
16 36 1 0 0 0 0
17 20 2 0 0 0 0
17 37 1 0 0 0 0
18 23 1 0 0 0 0
19 24 2 0 0 0 0
20 24 1 0 0 0 0
20 39 1 0 0 0 0
21 27 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
22 26 2 0 0 0 0
22 29 1 0 0 0 0
23 26 1 0 0 0 0
25 28 1 0 0 0 0
25 30 1 0 0 0 0
25 31 1 0 0 0 0
25 42 1 0 0 0 0
26 43 1 0 0 0 0
29 44 1 0 0 0 0
29 45 1 0 0 0 0
29 46 1 0 0 0 0
30 47 1 0 0 0 0
30 48 1 0 0 0 0
30 49 1 0 0 0 0
31 50 1 0 0 0 0
31 51 1 0 0 0 0
31 52 1 0 0 0 0
32 55 1 0 0 0 0
32 56 1 0 0 0 0
32 57 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-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]propanamide
4.2 InChl
InChI=1S/C22H25N3O7/c1-11(2)22-24-19(32-25-22)10-23-18(28)9-14(13-5-6-15(26)17(8-13)30-4)21-20(29)16(27)7-12(3)31-21/h5-8,11,14,26,29H,9-10H2,1-4H3,(H,23,28)
4.3 InChlKey
JTMNUZUYSYBOSZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=O)C(=C(O1)C(CC(=O)NCC2=NC(=NO2)C(C)C)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
