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
4.4893 2.9968 1.3691 Br 0 0 0 0 0 0 0 0 0 0 0 0
-1.1547 -0.4984 -0.3988 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6816 -0.5638 -0.6231 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7924 -3.9235 0.2340 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7529 -0.1705 1.6732 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6409 1.8960 -1.0403 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1207 -0.1372 -0.3173 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3634 0.2379 0.2657 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6670 1.5176 -0.2042 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7017 0.9026 -1.1150 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0963 -1.0701 -0.3592 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0617 -2.4419 -0.1164 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0510 -1.5361 -0.1726 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3769 -1.3972 -0.1323 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2913 -0.4059 -0.5342 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3388 -2.8227 0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2618 -0.3903 1.1509 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8288 2.2030 0.1683 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4658 -1.1618 -0.4587 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2039 -3.2097 -0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5517 3.1565 -1.7455 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4224 -2.5495 -0.2128 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4280 0.2833 1.5322 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7050 1.5599 1.0473 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3252 1.0599 -0.7935 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2518 -0.0934 0.5604 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5690 0.5424 0.3023 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8196 1.8810 0.6033 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5727 -0.2456 -0.2607 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0741 2.4318 0.3412 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8273 0.3051 -0.5229 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0780 1.6439 -0.2219 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8255 1.0220 -1.7389 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9860 -2.2700 0.0933 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0616 -1.3849 1.5391 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0504 3.1970 -0.2055 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1678 -4.2759 0.1516 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4153 3.2414 -2.4100 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5477 3.9640 -1.0090 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6296 3.1860 -2.3315 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3478 -3.1181 -0.1587 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1246 -0.1964 2.2147 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6167 2.0648 1.3567 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4716 1.6041 0.1446 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1308 1.3246 -1.4865 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3945 1.4096 -1.2529 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3942 -1.2915 -0.4975 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2883 3.4730 0.5687 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6092 -0.3085 -0.9606 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0548 2.0725 -0.4259 H 0 0 0 0 0 0 0 0 0 0 0 0
1 28 1 0 0 0 0
2 11 1 0 0 0 0
2 13 1 0 0 0 0
3 19 1 0 0 0 0
3 26 1 0 0 0 0
4 16 2 0 0 0 0
5 26 2 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 21 1 0 0 0 0
7 8 1 0 0 0 0
7 10 2 0 0 0 0
7 14 1 0 0 0 0
8 9 1 0 0 0 0
8 17 2 0 0 0 0
9 18 2 0 0 0 0
10 33 1 0 0 0 0
11 12 2 0 0 0 0
11 15 1 0 0 0 0
12 16 1 0 0 0 0
12 20 1 0 0 0 0
13 14 2 3 0 0 0
13 16 1 0 0 0 0
14 34 1 0 0 0 0
15 19 2 0 0 0 0
15 25 1 0 0 0 0
17 23 1 0 0 0 0
17 35 1 0 0 0 0
18 24 1 0 0 0 0
18 36 1 0 0 0 0
19 22 1 0 0 0 0
20 22 2 0 0 0 0
20 37 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
22 41 1 0 0 0 0
23 24 2 0 0 0 0
23 42 1 0 0 0 0
24 43 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
27 29 2 0 0 0 0
28 30 2 0 0 0 0
29 31 1 0 0 0 0
29 47 1 0 0 0 0
30 32 1 0 0 0 0
30 48 1 0 0 0 0
31 32 2 0 0 0 0
31 49 1 0 0 0 0
32 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[7-methyl-2-[(1-methylindol-3-yl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-bromobenzoate
4.2 InChl
InChI=1S/C26H18BrNO4/c1-15-22(32-26(30)18-8-3-5-9-20(18)27)12-11-19-24(29)23(31-25(15)19)13-16-14-28(2)21-10-6-4-7-17(16)21/h3-14H,1-2H3
4.3 InChlKey
GPQRMEZRPZGMKP-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=CC2=C1OC(=CC3=CN(C4=CC=CC=C43)C)C2=O)OC(=O)C5=CC=CC=C5Br
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
