3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
29 31 0 0 0 0 0 0 0999 V2000
4.2321 2.2090 -0.6149 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4910 1.7488 1.0686 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1251 1.3006 -0.1022 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6346 -0.9158 -0.0778 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6168 0.0204 0.0858 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9146 -0.2118 -0.3983 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3189 -0.3375 0.3887 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4926 1.2619 -0.3964 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3775 -2.2660 0.0599 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0498 -1.7002 0.5296 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7385 0.6454 0.5590 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0701 -2.6563 0.3670 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1491 0.3862 0.1384 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4527 -0.8286 -0.4299 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0856 1.3732 0.3367 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7692 -1.0704 -0.8227 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4021 1.1316 -0.0559 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7438 -0.0903 -0.6357 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6676 -0.3776 0.3764 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2844 -0.4851 -1.3898 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5697 2.1452 -0.0335 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1627 -3.0046 -0.0563 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8845 -2.0799 0.9355 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8467 -3.7091 0.5199 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7618 -1.5778 -0.7811 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8438 2.3317 0.7849 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0299 -2.0057 -1.3100 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1609 1.8954 0.0874 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7669 -0.2749 -0.9501 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 2 0 0 0 0
2 11 2 0 0 0 0
3 5 1 0 0 0 0
3 8 1 0 0 0 0
3 21 1 0 0 0 0
4 5 2 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
5 7 1 0 0 0 0
6 8 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 10 2 0 0 0 0
7 11 1 0 0 0 0
9 12 2 0 0 0 0
9 22 1 0 0 0 0
10 12 1 0 0 0 0
10 23 1 0 0 0 0
11 13 1 0 0 0 0
12 24 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
14 16 1 0 0 0 0
14 25 1 0 0 0 0
15 17 2 0 0 0 0
15 26 1 0 0 0 0
16 18 2 0 0 0 0
16 27 1 0 0 0 0
17 18 1 0 0 0 0
17 28 1 0 0 0 0
18 29 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-benzoyl-1,3-dihydroindol-2-one
4.2 InChl
InChI=1S/C15H11NO2/c17-13-9-11-7-4-8-12(14(11)16-13)15(18)10-5-2-1-3-6-10/h1-8H,9H2,(H,16,17)
4.3 InChlKey
APGQYYFHBPQPTL-UHFFFAOYSA-N
4.4 Canonical SMILES
C1C2=C(C(=CC=C2)C(=O)C3=CC=CC=C3)NC1=O
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
