3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 61 0 0 0 0 0 0 0999 V2000
2.9560 -2.0602 -0.4631 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3756 -1.8673 0.2464 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7281 -0.8730 -0.4742 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1544 -3.9211 0.6269 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4049 0.9438 1.6776 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2057 3.4520 0.8532 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9681 2.8589 0.0430 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4430 0.4525 0.3452 N 0 0 0 0 0 0 0 0 0 0 0 0
7.6179 1.5449 -0.0694 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5821 2.7902 -0.4425 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8526 0.4922 0.7316 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7753 1.7574 0.3465 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7222 3.8696 -0.6972 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8157 -0.7741 0.1314 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3627 -0.7273 -0.2692 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6248 -2.3508 -0.2628 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0020 -2.9753 0.1497 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6455 -1.7024 -0.2918 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6733 -1.3646 -0.5069 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2696 -3.6334 0.1817 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0711 -3.9621 0.3955 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8443 -1.6302 -0.1391 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4539 -3.0000 0.2737 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1014 -1.1867 -0.1823 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5275 0.1661 -0.5867 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6611 1.1724 0.3566 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7877 0.3978 -1.9286 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0656 2.4434 -0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1921 1.6685 -2.3370 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3310 2.6914 -1.3987 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3763 1.7246 2.2801 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4863 3.6027 1.4624 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3192 -0.4885 0.5930 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8880 0.7226 1.8036 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7659 1.6990 -0.0655 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6795 2.0661 1.3949 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6785 1.2332 -1.1207 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6421 1.5982 0.3188 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0968 3.7671 -0.3296 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5603 2.5322 -1.5099 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7425 3.9506 -0.3063 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2615 4.8565 -0.5781 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7800 3.6430 -1.7680 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8123 -0.2468 0.5490 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2627 -0.1712 -1.2069 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9181 -0.3741 -0.8712 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0392 -4.3795 0.3626 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3570 -4.9492 0.7386 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9193 -1.8462 0.0993 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6838 -0.3899 -2.6702 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3986 1.8619 -3.3856 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6457 3.6792 -1.7243 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8604 1.0942 3.0105 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6368 2.0734 1.5506 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8130 2.5722 2.8155 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7630 2.6959 2.0096 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4333 4.4350 2.1696 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2449 3.8324 0.7074 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 16 1 0 0 0 0
2 14 2 0 0 0 0
3 18 1 0 0 0 0
3 22 1 0 0 0 0
4 23 2 0 0 0 0
5 26 1 0 0 0 0
5 31 1 0 0 0 0
6 28 1 0 0 0 0
6 32 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 13 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 14 1 0 0 0 0
9 11 1 0 0 0 0
9 37 1 0 0 0 0
9 38 1 0 0 0 0
10 12 1 0 0 0 0
10 39 1 0 0 0 0
10 40 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 15 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 19 2 0 0 0 0
16 20 1 0 0 0 0
17 18 2 0 0 0 0
17 21 1 0 0 0 0
17 23 1 0 0 0 0
18 19 1 0 0 0 0
19 46 1 0 0 0 0
20 21 2 0 0 0 0
20 47 1 0 0 0 0
21 48 1 0 0 0 0
22 23 1 0 0 0 0
22 24 2 3 0 0 0
24 25 1 0 0 0 0
24 49 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
26 28 1 0 0 0 0
27 29 2 0 0 0 0
27 50 1 0 0 0 0
28 30 2 0 0 0 0
29 30 1 0 0 0 0
29 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
32 56 1 0 0 0 0
32 57 1 0 0 0 0
32 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(2,3-dimethoxyphenyl)methylidene]-6-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]-1-benzofuran-3-one
4.2 InChl
InChI=1S/C24H26N2O6/c1-25-9-11-26(12-10-25)22(27)15-31-17-7-8-18-20(14-17)32-21(23(18)28)13-16-5-4-6-19(29-2)24(16)30-3/h4-8,13-14H,9-12,15H2,1-3H3
4.3 InChlKey
ORHBMYCMYCZPJW-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1CCN(CC1)C(=O)COC2=CC3=C(C=C2)C(=O)C(=CC4=C(C(=CC=C4)OC)OC)O3
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
