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
-0.9964 -0.5954 -0.2854 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7462 0.0949 -0.9019 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0465 2.5077 0.3099 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1059 -4.1316 -0.1395 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3813 0.7750 2.4032 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9786 2.1641 -1.9603 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5466 2.5563 0.2888 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5356 1.9331 -0.0650 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0996 0.3089 0.5059 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4899 -2.3598 -0.4036 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1382 1.1976 0.9743 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3170 -0.9774 -0.4346 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7192 -1.7749 -0.1504 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8264 -2.9570 -0.2172 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3892 -0.1272 -0.6003 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6555 -0.7056 -0.7360 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7265 -2.9552 -0.5352 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9598 -0.6867 0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0409 -1.8383 0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0497 1.6164 -0.1773 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8222 -2.1054 -0.7038 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9326 0.5254 2.0866 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9882 -0.3907 -0.3972 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8802 0.7578 0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0405 0.2081 -0.9790 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7481 -0.4925 1.2222 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6170 0.5965 1.2896 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9095 1.2971 -0.9117 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6977 1.4913 0.2227 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2384 -0.1851 3.4480 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1396 1.8932 -3.0813 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8712 2.3591 -0.2001 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6666 2.0950 1.3941 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2572 0.9488 -0.6244 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8505 -4.0314 -0.5166 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5217 -2.8061 0.1420 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3015 -0.6866 0.4771 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5451 0.7485 -0.6267 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4794 2.1282 -0.9599 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7955 -2.5697 -0.8377 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6781 1.2026 2.5155 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2680 0.2077 2.8980 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4525 -0.3676 1.7214 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8492 -1.0136 0.4965 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4984 -0.9605 -1.1821 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4121 0.0068 -1.8406 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6428 -1.2197 2.0211 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6050 2.7517 -0.4478 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5480 -1.1845 3.1236 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2272 -0.1766 3.8692 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9191 0.1116 4.2529 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0785 1.9484 -2.8150 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4018 0.9447 -3.5623 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3225 2.6826 -3.8179 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8550 2.0972 -1.2628 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3805 1.5768 0.3714 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4236 3.2950 -0.0796 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 13 1 0 0 0 0
2 16 1 0 0 0 0
2 23 1 0 0 0 0
3 20 1 0 0 0 0
3 48 1 0 0 0 0
4 14 2 0 0 0 0
5 27 1 0 0 0 0
5 30 1 0 0 0 0
6 28 1 0 0 0 0
6 31 1 0 0 0 0
7 29 1 0 0 0 0
7 32 1 0 0 0 0
8 24 2 0 0 0 0
9 11 1 0 0 0 0
9 24 1 0 0 0 0
9 37 1 0 0 0 0
10 12 2 0 0 0 0
10 14 1 0 0 0 0
10 17 1 0 0 0 0
11 20 1 0 0 0 0
11 22 1 0 0 0 0
11 33 1 0 0 0 0
12 15 1 0 0 0 0
13 14 1 0 0 0 0
13 19 2 0 0 0 0
15 16 2 0 0 0 0
15 34 1 0 0 0 0
16 21 1 0 0 0 0
17 21 2 0 0 0 0
17 35 1 0 0 0 0
18 19 1 0 0 0 0
18 25 2 0 0 0 0
18 26 1 0 0 0 0
19 36 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
21 40 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
23 24 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
25 28 1 0 0 0 0
25 46 1 0 0 0 0
26 27 2 0 0 0 0
26 47 1 0 0 0 0
27 29 1 0 0 0 0
28 29 2 0 0 0 0
30 49 1 0 0 0 0
30 50 1 0 0 0 0
30 51 1 0 0 0 0
31 52 1 0 0 0 0
31 53 1 0 0 0 0
31 54 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
N-[(2S)-1-hydroxypropan-2-yl]-2-[[(2Z)-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetamide
4.2 InChl
InChI=1S/C23H25NO8/c1-13(11-25)24-21(26)12-31-15-5-6-16-17(10-15)32-18(22(16)27)7-14-8-19(28-2)23(30-4)20(9-14)29-3/h5-10,13,25H,11-12H2,1-4H3,(H,24,26)/b18-7-/t13-/m0/s1
4.3 InChlKey
JBNWJKQQRJXENN-CZVDMKNNSA-N
4.4 Canonical SMILES
C[C@@H](CO)NC(=O)COC1=CC2=C(C=C1)C(=O)/C(=C/C3=CC(=C(C(=C3)OC)OC)OC)/O2
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
