3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 57 0 1 0 0 0 0 0999 V2000
-0.1773 -0.9273 0.2123 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5597 -0.7112 -0.7169 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5491 -0.9485 -1.5994 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5620 -4.4099 0.7232 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0643 1.3443 -1.5344 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3874 2.7225 0.8447 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3031 2.6200 0.3820 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7084 1.7910 -1.6863 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1524 -2.8163 0.1974 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0898 -1.4337 0.0347 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9832 -2.0215 0.5041 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1941 -3.2770 0.5118 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4201 -1.3949 -0.4138 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2149 -0.6991 -0.2722 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3269 -3.5259 0.0631 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1104 -0.7264 0.7464 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2932 -1.9543 0.7452 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4752 -2.7940 -0.2479 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9769 0.2928 0.2057 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7046 -0.2763 -0.4217 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2653 -0.0432 1.9427 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4737 0.8871 -0.3934 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6385 1.5853 0.8030 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0343 1.1201 1.9709 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3633 -0.0728 0.7064 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9804 1.6318 -0.5034 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3156 3.9475 -0.1528 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9431 -0.2358 -2.6743 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4856 1.4532 -1.5280 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7094 3.9540 0.6042 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6889 4.9186 0.9469 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1572 0.3753 -0.4058 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3666 -4.6010 0.1913 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8513 -2.8614 0.9665 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4237 -3.3134 -0.3623 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2908 0.3639 1.0602 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8008 -0.3949 2.8602 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1592 1.6584 2.9066 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0799 -0.1113 -0.1220 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3568 -1.0660 1.1681 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7332 0.6496 1.4405 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0494 4.0073 -0.9642 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3214 4.1936 -0.5422 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3350 -0.9431 -3.2460 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7128 0.1627 -3.3411 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2875 0.5689 -2.3232 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8453 1.2158 -2.5336 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9524 0.7540 -0.8253 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7822 2.4801 -1.2974 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2538 3.9561 -0.3911 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9446 4.1256 1.3682 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4423 4.7638 0.6546 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6734 4.6739 1.3590 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7081 5.9456 0.5719 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9739 4.8573 1.7740 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 11 1 0 0 0 0
2 13 1 0 0 0 0
2 19 1 0 0 0 0
3 20 1 0 0 0 0
3 28 1 0 0 0 0
4 12 2 0 0 0 0
5 22 1 0 0 0 0
5 29 1 0 0 0 0
6 23 1 0 0 0 0
6 30 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 26 2 0 0 0 0
9 10 2 0 0 0 0
9 12 1 0 0 0 0
9 15 1 0 0 0 0
10 14 1 0 0 0 0
11 12 1 0 0 0 0
11 17 2 0 0 0 0
13 14 2 0 0 0 0
13 18 1 0 0 0 0
14 32 1 0 0 0 0
15 18 2 0 0 0 0
15 33 1 0 0 0 0
16 17 1 0 0 0 0
16 20 2 0 0 0 0
16 21 1 0 0 0 0
17 34 1 0 0 0 0
18 35 1 0 0 0 0
19 25 1 0 0 0 0
19 26 1 0 0 0 0
19 36 1 0 0 0 0
20 22 1 0 0 0 0
21 24 2 0 0 0 0
21 37 1 0 0 0 0
22 23 2 0 0 0 0
23 24 1 0 0 0 0
24 38 1 0 0 0 0
25 39 1 0 0 0 0
25 40 1 0 0 0 0
25 41 1 0 0 0 0
27 31 1 0 0 0 0
27 42 1 0 0 0 0
27 43 1 0 0 0 0
28 44 1 0 0 0 0
28 45 1 0 0 0 0
28 46 1 0 0 0 0
29 47 1 0 0 0 0
29 48 1 0 0 0 0
29 49 1 0 0 0 0
30 50 1 0 0 0 0
30 51 1 0 0 0 0
30 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
4. 国际命名与标识
4.1 IUPAC Name
ethyl (2S)-2-[[(2Z)-3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]propanoate
4.2 InChl
InChI=1S/C23H24O8/c1-6-29-23(25)13(2)30-15-8-9-16-18(12-15)31-19(20(16)24)11-14-7-10-17(26-3)22(28-5)21(14)27-4/h7-13H,6H2,1-5H3/b19-11-/t13-/m0/s1
4.3 InChlKey
SLZDZZBXKWFBGB-JFENUBAZSA-N
4.4 Canonical SMILES
CCOC(=O)[C@H](C)OC1=CC2=C(C=C1)C(=O)/C(=C/C3=C(C(=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
