3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 58 0 0 0 0 0 0 0999 V2000
2.0426 -4.3159 -1.2205 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7591 0.7862 0.1688 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4414 0.2182 1.2634 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8131 4.0967 -1.0870 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2683 -1.8633 0.2061 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9982 -1.2161 -0.1636 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8459 -1.0204 1.2510 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3013 -2.2974 -0.7445 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5982 -3.0333 0.7905 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1025 0.3807 0.7630 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6770 -3.1845 -1.8178 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0148 -3.9039 -0.3187 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0786 1.1620 0.2723 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3134 2.4591 -0.1799 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3843 0.9400 0.7892 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1753 0.8319 -0.3988 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0966 1.8808 -0.3740 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5643 0.9410 -0.1095 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0565 -0.3580 0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0358 3.0003 -0.6262 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2108 1.9224 -0.6350 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8571 -0.5064 -0.4253 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5665 3.0339 -0.1648 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6138 2.2532 0.3300 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0643 -2.6605 -0.1062 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4527 2.0238 0.0449 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3982 -0.6295 0.3241 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7975 1.7672 0.3359 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1176 -3.1683 1.3266 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2608 0.4602 0.4729 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7409 -1.4830 1.6849 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1390 -0.9194 2.0870 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0877 -2.8595 -0.2237 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7690 -1.4380 -1.2373 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7841 -2.7159 1.4523 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3104 -3.6225 1.3828 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4546 -3.5571 -2.4923 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9479 -2.6334 -2.4243 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2326 -3.3770 -0.8772 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5660 -4.8053 0.1107 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6352 2.8452 -1.0246 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9252 -1.0212 -0.6179 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7399 4.0433 -0.5183 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6159 2.6750 0.3564 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9482 -2.9811 -0.6681 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1867 -3.0660 -0.6202 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1089 3.0491 -0.0580 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7695 -1.6432 0.4297 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4874 2.5984 0.4560 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2353 -2.8448 1.8895 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1450 -4.2623 1.3374 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0028 -2.8032 1.8563 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3095 0.2840 0.6983 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2469 0.7600 1.2060 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
2 13 1 0 0 0 0
2 17 1 0 0 0 0
3 15 1 0 0 0 0
3 54 1 0 0 0 0
4 20 2 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
6 19 1 0 0 0 0
6 22 1 0 0 0 0
6 25 1 0 0 0 0
7 10 1 0 0 0 0
7 31 1 0 0 0 0
7 32 1 0 0 0 0
8 11 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 12 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 13 1 0 0 0 0
10 15 2 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 14 2 0 0 0 0
14 20 1 0 0 0 0
14 23 1 0 0 0 0
15 24 1 0 0 0 0
16 18 1 0 0 0 0
16 21 1 0 0 0 0
16 22 2 0 0 0 0
17 20 1 0 0 0 0
17 21 2 3 0 0 0
18 19 1 0 0 0 0
18 26 2 0 0 0 0
19 27 2 0 0 0 0
21 41 1 0 0 0 0
22 42 1 0 0 0 0
23 24 2 0 0 0 0
23 43 1 0 0 0 0
24 44 1 0 0 0 0
25 29 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
26 28 1 0 0 0 0
26 47 1 0 0 0 0
27 30 1 0 0 0 0
27 48 1 0 0 0 0
28 30 2 0 0 0 0
28 49 1 0 0 0 0
29 50 1 0 0 0 0
29 51 1 0 0 0 0
29 52 1 0 0 0 0
30 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(1-ethylindol-3-yl)methylidene]-6-hydroxy-7-(morpholin-4-ylmethyl)-1-benzofuran-3-one
4.2 InChl
InChI=1S/C24H24N2O4/c1-2-26-14-16(17-5-3-4-6-20(17)26)13-22-23(28)18-7-8-21(27)19(24(18)30-22)15-25-9-11-29-12-10-25/h3-8,13-14,27H,2,9-12,15H2,1H3
4.3 InChlKey
ZBDQVKSQBBZJIX-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN1C=C(C2=CC=CC=C21)C=C3C(=O)C4=C(O3)C(=C(C=C4)O)CN5CCOCC5
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
