3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 62 0 1 0 0 0 0 0999 V2000
-0.2346 -2.7706 2.5216 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2216 -3.7967 0.8985 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0290 -0.5829 -2.4824 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7333 2.0763 -1.0992 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3028 -0.3781 -0.4129 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5421 1.5704 1.8797 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2940 -1.7531 -0.1976 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3149 3.7099 0.4927 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7045 1.9345 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9809 0.3137 1.4435 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7415 0.7332 -0.6454 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9180 -0.4958 -0.2749 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3444 1.9957 0.1555 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2360 0.4348 -0.5836 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0211 -1.0161 1.0174 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0684 -1.0944 -1.2219 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0074 2.5743 -0.2431 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2637 -2.1285 1.3221 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9527 0.7039 0.5826 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8861 -0.1074 -1.6923 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5679 -2.7144 0.3952 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6880 -2.2203 -0.8874 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5536 4.4280 0.3109 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3194 0.4310 0.6399 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2527 -0.3803 -1.6350 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9694 -0.1110 -0.4689 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7089 -3.8262 2.2461 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6667 3.9162 1.2219 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0109 2.4681 0.9737 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6587 0.6115 0.3309 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9740 -0.0784 0.8101 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3120 -0.4253 -0.4864 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0219 -0.1914 -1.6412 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4686 -1.4568 -2.0910 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9999 -2.3738 -1.1788 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5477 0.9900 -1.6960 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3154 1.8023 1.2348 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0824 2.7911 -0.0173 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6590 -0.5736 1.7733 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4772 1.1177 1.4663 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3396 -0.3238 -2.6063 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3494 -2.6940 -1.6048 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3388 4.0480 1.1929 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3504 5.4811 0.5314 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8569 4.3565 -0.7401 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8147 0.6623 1.5767 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7535 -0.8031 -2.5016 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5498 -3.7357 2.9433 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2153 -4.7905 2.4129 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5693 4.5180 1.0663 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3738 4.0391 2.2717 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6606 -1.1176 -2.9934 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0257 -0.3526 0.6771 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5887 -0.6820 1.6389 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9487 0.9941 1.0307 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2023 0.7653 -2.1115 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0579 -1.6737 -2.9701 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0774 -3.4475 -1.0907 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 27 1 0 0 0 0
2 21 1 0 0 0 0
2 27 1 0 0 0 0
3 16 1 0 0 0 0
3 52 1 0 0 0 0
4 17 2 0 0 0 0
5 26 1 0 0 0 0
5 31 1 0 0 0 0
6 10 1 0 0 0 0
6 29 1 0 0 0 0
7 32 1 0 0 0 0
7 35 1 0 0 0 0
8 17 1 0 0 0 0
8 23 1 0 0 0 0
8 43 1 0 0 0 0
9 29 2 0 0 0 0
9 30 1 0 0 0 0
10 30 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 36 1 0 0 0 0
12 15 2 0 0 0 0
12 16 1 0 0 0 0
13 17 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 19 2 0 0 0 0
14 20 1 0 0 0 0
15 18 1 0 0 0 0
15 39 1 0 0 0 0
16 22 2 0 0 0 0
18 21 2 0 0 0 0
19 24 1 0 0 0 0
19 40 1 0 0 0 0
20 25 2 0 0 0 0
20 41 1 0 0 0 0
21 22 1 0 0 0 0
22 42 1 0 0 0 0
23 28 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
24 26 2 0 0 0 0
24 46 1 0 0 0 0
25 26 1 0 0 0 0
25 47 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
28 29 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
30 32 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 33 2 0 0 0 0
33 34 1 0 0 0 0
33 56 1 0 0 0 0
34 35 2 0 0 0 0
34 57 1 0 0 0 0
35 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[2-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]-3-(6-hydroxy-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propanamide
4.2 InChl
InChI=1S/C25H23N3O7/c1-31-16-6-4-15(5-7-16)17(18-11-21-22(13-19(18)29)34-14-33-21)12-23(30)26-9-8-24-27-25(28-35-24)20-3-2-10-32-20/h2-7,10-11,13,17,29H,8-9,12,14H2,1H3,(H,26,30)
4.3 InChlKey
XLUNHTIOHWGVCU-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C(CC(=O)NCCC2=NC(=NO2)C3=CC=CO3)C4=CC5=C(C=C4O)OCO5
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
