3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 54 0 0 0 0 0 0 0999 V2000
9.7008 2.5080 -0.7255 Br 0 0 0 0 0 0 0 0 0 0 0 0
-1.1294 -0.5398 -0.0274 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7673 -4.0052 0.3233 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6634 -0.6057 -0.6429 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9260 -0.4366 1.6667 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5110 1.9961 0.5800 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6708 1.4290 0.1021 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4220 0.0652 -0.0673 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0738 -0.1652 0.3254 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5403 1.0406 0.7183 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3272 3.3963 0.8959 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3372 -1.4429 0.3292 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9086 2.0129 -0.1902 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4576 -0.7580 -0.5521 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0210 -1.5876 0.1690 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0755 -2.5108 -0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1395 4.2391 -0.3563 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1119 -1.1222 -0.1424 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3157 -2.8921 0.1791 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9207 1.1766 -0.6699 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7010 -0.1877 -0.8488 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2085 -3.2913 -0.1158 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2995 -0.4534 -0.3476 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4646 -1.2219 -0.4384 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4194 -2.6266 -0.3237 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3319 -0.2492 0.5296 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6253 0.4150 0.2272 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4415 0.8589 1.2677 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0243 0.5948 -1.0973 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6564 1.4826 0.9839 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2391 1.2187 -1.3812 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0551 1.6625 -0.3407 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5614 1.3069 1.0950 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1989 3.7318 1.4679 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4518 3.4888 1.5483 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9500 -2.3352 0.4382 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0908 3.0731 -0.0515 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3040 -1.8234 -0.6982 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2712 3.8995 -0.9311 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9788 5.2870 -0.0842 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0128 4.1918 -1.0140 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8944 1.5984 -0.9060 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5036 -0.8178 -1.2230 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1711 -4.3705 -0.0276 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3294 0.6269 -0.4360 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3377 -3.2043 -0.3985 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1489 0.7282 2.3061 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4201 0.2643 -1.9372 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2806 1.8227 1.8061 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5356 1.3514 -2.4186 H 0 0 0 0 0 0 0 0 0 0 0 0
1 32 1 0 0 0 0
2 15 1 0 0 0 0
2 18 1 0 0 0 0
3 19 2 0 0 0 0
4 24 1 0 0 0 0
4 26 1 0 0 0 0
5 26 2 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
7 8 1 0 0 0 0
7 13 2 0 0 0 0
8 9 1 0 0 0 0
8 14 2 0 0 0 0
9 10 2 0 0 0 0
9 12 1 0 0 0 0
10 33 1 0 0 0 0
11 17 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 15 2 3 0 0 0
12 36 1 0 0 0 0
13 20 1 0 0 0 0
13 37 1 0 0 0 0
14 21 1 0 0 0 0
14 38 1 0 0 0 0
15 19 1 0 0 0 0
16 18 2 0 0 0 0
16 19 1 0 0 0 0
16 22 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 23 1 0 0 0 0
20 21 2 0 0 0 0
20 42 1 0 0 0 0
21 43 1 0 0 0 0
22 25 2 0 0 0 0
22 44 1 0 0 0 0
23 24 2 0 0 0 0
23 45 1 0 0 0 0
24 25 1 0 0 0 0
25 46 1 0 0 0 0
26 27 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
28 30 1 0 0 0 0
28 47 1 0 0 0 0
29 31 2 0 0 0 0
29 48 1 0 0 0 0
30 32 2 0 0 0 0
30 49 1 0 0 0 0
31 32 1 0 0 0 0
31 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[2-[(1-ethylindol-3-yl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-bromobenzoate
4.2 InChl
InChI=1S/C26H18BrNO4/c1-2-28-15-17(20-5-3-4-6-22(20)28)13-24-25(29)21-12-11-19(14-23(21)32-24)31-26(30)16-7-9-18(27)10-8-16/h3-15H,2H2,1H3
4.3 InChlKey
SICUVCGRZVRKKE-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN1C=C(C2=CC=CC=C21)C=C3C(=O)C4=C(O3)C=C(C=C4)OC(=O)C5=CC=C(C=C5)Br
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
