3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 61 0 0 0 0 0 0 0999 V2000
1.1958 -0.9213 -0.2213 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5380 3.2211 3.0658 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7900 2.6098 -2.3222 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1570 1.5376 -1.5277 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6804 -3.9247 0.9252 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2381 0.9032 0.1955 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3077 -1.1002 -0.1804 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2551 1.9128 -0.3675 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2968 1.5815 -1.3428 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1258 0.4201 -0.9178 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8302 2.6358 0.7652 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2002 2.7033 -0.9988 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5447 -0.7183 -0.4020 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3183 -1.8067 -0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5203 0.4399 -1.0251 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9332 2.5200 1.9872 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7748 1.8027 -1.7402 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4050 -2.8306 0.4883 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6937 -1.8129 -0.0987 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2962 -0.6655 -0.6197 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0753 -2.1962 0.3190 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0814 -2.7757 0.6432 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4209 -2.1779 0.4899 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7353 3.1684 4.2373 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7255 1.8263 -3.0505 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3657 -2.7856 -0.3371 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7431 -1.0048 1.1723 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6326 -2.2203 -0.4817 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0101 -0.4394 1.0278 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9547 -1.0472 0.2008 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2752 -0.4569 0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4814 1.6016 0.0694 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8630 1.2923 -2.3081 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9059 2.4702 -1.5532 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8064 2.2235 1.0531 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0259 3.6898 0.5248 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3899 3.2665 -0.2659 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6083 3.4692 -1.6726 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0592 2.9450 1.8058 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8126 1.4656 2.2658 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2770 1.2366 -2.5344 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2350 1.0923 -1.0448 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2874 -2.6637 0.2137 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3797 -0.6359 -0.7090 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0844 -3.7902 1.0359 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1160 1.3759 -1.5279 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2511 3.7132 5.0326 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5936 2.1322 4.5594 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2340 3.6444 4.0606 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4842 2.4947 -3.4663 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2192 1.1062 -2.3908 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2304 1.3046 -3.8751 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1283 -3.6995 -0.8763 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0217 -0.5200 1.8257 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3559 -2.7046 -1.1326 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2357 0.4685 1.5811 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2884 2.6683 0.2107 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1827 1.2649 0.8385 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8999 1.4483 -0.9297 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 21 1 0 0 0 0
2 16 1 0 0 0 0
2 24 1 0 0 0 0
3 17 1 0 0 0 0
3 25 1 0 0 0 0
4 15 1 0 0 0 0
4 46 1 0 0 0 0
5 18 2 0 0 0 0
6 31 1 0 0 0 0
6 32 1 0 0 0 0
7 31 2 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
9 10 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 13 1 0 0 0 0
10 15 2 0 0 0 0
11 16 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 17 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 14 2 0 0 0 0
14 18 1 0 0 0 0
14 19 1 0 0 0 0
15 20 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 21 1 0 0 0 0
19 20 2 0 0 0 0
19 43 1 0 0 0 0
20 44 1 0 0 0 0
21 22 2 3 0 0 0
22 23 1 0 0 0 0
22 45 1 0 0 0 0
23 26 2 0 0 0 0
23 27 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
25 52 1 0 0 0 0
26 28 1 0 0 0 0
26 53 1 0 0 0 0
27 29 2 0 0 0 0
27 54 1 0 0 0 0
28 30 2 0 0 0 0
28 55 1 0 0 0 0
29 30 1 0 0 0 0
29 56 1 0 0 0 0
30 31 1 0 0 0 0
32 57 1 0 0 0 0
32 58 1 0 0 0 0
32 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 4-[[7-[[bis(2-methoxyethyl)amino]methyl]-6-hydroxy-3-oxo-1-benzofuran-2-ylidene]methyl]benzoate
4.2 InChl
InChI=1S/C24H27NO7/c1-29-12-10-25(11-13-30-2)15-19-20(26)9-8-18-22(27)21(32-23(18)19)14-16-4-6-17(7-5-16)24(28)31-3/h4-9,14,26H,10-13,15H2,1-3H3
4.3 InChlKey
GFNXWEFDFZKTAM-UHFFFAOYSA-N
4.4 Canonical SMILES
COCCN(CCOC)CC1=C(C=CC2=C1OC(=CC3=CC=C(C=C3)C(=O)OC)C2=O)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
