3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 0 0 0 0 0 0999 V2000
-1.7374 3.7655 0.0248 Br 0 0 0 0 0 0 0 0 0 0 0 0
3.3587 2.3751 -0.2682 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4736 -2.0368 0.6384 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7698 0.7112 0.5931 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7035 -1.6107 0.3189 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9765 0.2976 -1.6914 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8587 0.7500 0.1922 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1564 0.1752 0.1577 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0372 2.1032 -0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0278 1.2015 -0.1251 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5547 0.2772 0.4205 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9998 3.0320 -0.1352 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5330 -1.1925 0.3685 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5097 1.1877 0.3681 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6037 -3.4013 0.2235 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2885 2.5399 0.0945 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4872 1.2699 -0.2959 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8268 -3.4484 -1.2804 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3583 -4.1708 0.6362 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4318 0.2822 -0.5575 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7915 -0.2207 -0.2344 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3385 -1.2166 -1.0168 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4644 0.3236 0.8401 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6148 -1.6892 -0.7113 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7406 -0.1491 1.1456 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3159 -1.1555 0.3699 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3546 -0.7677 0.6356 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1960 4.0767 -0.3489 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4631 -3.8450 0.7409 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8171 2.2893 -0.5208 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9977 0.9474 0.6168 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8097 0.6251 -1.1193 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8275 -4.4817 -1.6427 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7800 -2.9995 -1.5744 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0407 -2.8970 -1.8086 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4283 -5.2257 0.3544 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2125 -4.1063 1.7198 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4631 -3.7411 0.1732 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8010 -1.6426 -1.8587 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0439 1.1165 1.4511 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0625 -2.4734 -1.3149 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2880 0.2685 1.9857 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3098 -1.5231 0.6074 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
2 9 1 0 0 0 0
2 10 1 0 0 0 0
3 13 1 0 0 0 0
3 15 1 0 0 0 0
4 14 1 0 0 0 0
4 20 1 0 0 0 0
5 13 2 0 0 0 0
6 20 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 11 2 0 0 0 0
8 10 2 0 0 0 0
8 13 1 0 0 0 0
9 12 2 0 0 0 0
10 17 1 0 0 0 0
11 14 1 0 0 0 0
11 27 1 0 0 0 0
12 16 1 0 0 0 0
12 28 1 0 0 0 0
14 16 2 0 0 0 0
15 18 1 0 0 0 0
15 19 1 0 0 0 0
15 29 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
22 39 1 0 0 0 0
23 25 2 0 0 0 0
23 40 1 0 0 0 0
24 26 2 0 0 0 0
24 41 1 0 0 0 0
25 26 1 0 0 0 0
25 42 1 0 0 0 0
26 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
propan-2-yl 5-benzoyloxy-6-bromo-2-methyl-1-benzofuran-3-carboxylate
4.2 InChl
InChI=1S/C20H17BrO5/c1-11(2)24-20(23)18-12(3)25-16-10-15(21)17(9-14(16)18)26-19(22)13-7-5-4-6-8-13/h4-11H,1-3H3
4.3 InChlKey
SLORCQIPTHMWHS-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C2=CC(=C(C=C2O1)Br)OC(=O)C3=CC=CC=C3)C(=O)OC(C)C
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
