3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 48 0 0 0 0 0 0 0999 V2000
2.1263 2.9621 -3.1049 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.4580 0.5333 2.5674 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9508 1.0619 0.7540 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8288 2.0242 2.2414 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7837 -4.2448 -0.7656 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8110 -1.9733 1.8115 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6977 -0.8973 -2.3823 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5016 -3.4454 0.5794 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2637 -1.4195 -0.7703 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3938 -0.7945 -0.1705 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2827 -0.4752 -1.2087 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9346 -1.9364 -0.1062 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8281 -1.2671 0.6469 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4801 -1.4681 -2.1278 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7376 -0.4734 1.1612 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5170 0.1568 -0.9966 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8470 0.1572 0.9858 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9587 0.1501 1.3586 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8103 0.4515 0.3230 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3643 -3.3553 -0.1668 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8508 -2.2384 1.1083 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9195 1.2743 0.1123 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2731 -0.7630 -3.7033 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9053 2.3974 0.9330 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7940 0.6663 2.2628 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7194 1.1101 2.1758 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9956 1.4600 -1.2792 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9617 3.7087 0.4641 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0538 2.7676 -1.7807 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0369 3.8701 -0.9227 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1316 -1.8599 -2.9303 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0863 -0.7083 1.9956 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1933 0.3975 -1.8075 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2222 -1.3046 -3.7227 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4282 0.2999 -3.9052 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5913 -1.1847 -4.4462 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0226 -4.3029 0.7231 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7313 0.2205 3.2454 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7427 2.1568 2.5002 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5260 0.5670 2.6815 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0155 0.6168 -1.9626 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9480 4.5587 1.1357 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0830 4.8725 -1.3408 H 0 0 0 0 0 0 0 0 0 0 0 0
1 29 1 0 0 0 0
2 18 1 0 0 0 0
2 26 1 0 0 0 0
3 19 1 0 0 0 0
3 26 1 0 0 0 0
4 24 1 0 0 0 0
4 25 1 0 0 0 0
5 20 2 0 0 0 0
6 21 2 0 0 0 0
7 11 1 0 0 0 0
7 14 1 0 0 0 0
7 23 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
8 37 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 14 2 0 0 0 0
10 11 1 0 0 0 0
10 15 2 0 0 0 0
11 16 2 0 0 0 0
12 13 2 0 0 0 0
12 20 1 0 0 0 0
13 17 1 0 0 0 0
13 21 1 0 0 0 0
14 31 1 0 0 0 0
15 18 1 0 0 0 0
15 32 1 0 0 0 0
16 19 1 0 0 0 0
16 33 1 0 0 0 0
17 22 1 0 0 0 0
17 25 2 0 0 0 0
18 19 2 0 0 0 0
22 24 2 0 0 0 0
22 27 1 0 0 0 0
23 34 1 0 0 0 0
23 35 1 0 0 0 0
23 36 1 0 0 0 0
24 28 1 0 0 0 0
25 38 1 0 0 0 0
26 39 1 0 0 0 0
26 40 1 0 0 0 0
27 29 2 0 0 0 0
27 41 1 0 0 0 0
28 30 2 0 0 0 0
28 42 1 0 0 0 0
29 30 1 0 0 0 0
30 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(5-fluoro-1-benzofuran-3-yl)-4-(5-methyl-[1,3]dioxolo[4,5-f]indol-7-yl)pyrrole-2,5-dione
4.2 InChl
InChI=1S/C22H13FN2O5/c1-25-7-13(11-5-17-18(6-15(11)25)30-9-29-17)19-20(22(27)24-21(19)26)14-8-28-16-3-2-10(23)4-12(14)16/h2-8H,9H2,1H3,(H,24,26,27)
4.3 InChlKey
FARXPFGGGGLENU-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C=C(C2=CC3=C(C=C21)OCO3)C4=C(C(=O)NC4=O)C5=COC6=C5C=C(C=C6)F
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
