3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 1 0 0 0 0 0999 V2000
-7.2610 -0.9487 2.0219 Br 0 0 0 0 0 0 0 0 0 0 0 0
0.2555 -0.6804 -1.5158 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0747 -1.7093 0.1661 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2560 0.5167 1.3452 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6477 -2.5079 -1.2705 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3465 1.0512 -2.2627 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2551 0.7273 -1.1555 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5469 0.8740 -0.4492 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9604 1.0162 -0.2926 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2070 -0.3386 -0.4305 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3871 -1.3332 -1.1038 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1224 1.9910 0.1306 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4469 -0.5066 0.1581 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2658 0.8431 -1.0542 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0340 0.6130 0.7482 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3763 1.8545 0.7345 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4820 0.4084 -0.3061 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6030 0.7623 1.0181 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4346 -0.3309 -0.9693 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3782 -2.2798 1.4405 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7387 0.3545 1.7177 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5706 -0.7386 -0.2699 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7227 -0.3958 1.0736 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3974 0.7577 0.5256 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2537 1.3061 -2.0858 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9312 2.0438 0.0872 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9583 0.3277 0.5615 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6198 2.9521 0.1195 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8423 2.7216 1.1960 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8609 1.3601 1.5368 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3260 -0.6091 -2.0131 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3099 -3.3675 1.3464 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6723 -1.9576 2.2139 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4021 -2.0274 1.7294 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8438 0.6330 2.7631 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3271 -1.3241 -0.7861 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2930 0.6304 1.1397 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3815 1.7810 0.1375 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4365 0.0424 -0.3021 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 7 1 0 0 0 0
2 11 1 0 0 0 0
3 13 1 0 0 0 0
3 20 1 0 0 0 0
4 15 1 0 0 0 0
4 24 1 0 0 0 0
5 11 2 0 0 0 0
6 14 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 25 1 0 0 0 0
8 10 2 0 0 0 0
8 12 1 0 0 0 0
9 14 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
12 16 2 0 0 0 0
12 28 1 0 0 0 0
13 15 2 0 0 0 0
14 17 1 0 0 0 0
15 16 1 0 0 0 0
16 29 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 21 1 0 0 0 0
18 30 1 0 0 0 0
19 22 2 0 0 0 0
19 31 1 0 0 0 0
20 32 1 0 0 0 0
20 33 1 0 0 0 0
20 34 1 0 0 0 0
21 23 2 0 0 0 0
21 35 1 0 0 0 0
22 23 1 0 0 0 0
22 36 1 0 0 0 0
24 37 1 0 0 0 0
24 38 1 0 0 0 0
24 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S)-3-[2-(4-bromophenyl)-2-oxoethyl]-6,7-dimethoxy-3H-2-benzofuran-1-one
4.2 InChl
InChI=1S/C18H15BrO5/c1-22-14-8-7-12-15(24-18(21)16(12)17(14)23-2)9-13(20)10-3-5-11(19)6-4-10/h3-8,15H,9H2,1-2H3/t15-/m0/s1
4.3 InChlKey
WHPWGIWERUNXIQ-HNNXBMFYSA-N
4.4 Canonical SMILES
COC1=C(C2=C(C=C1)[C@@H](OC2=O)CC(=O)C3=CC=C(C=C3)Br)OC
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
