3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 34 0 0 0 0 0 0 0999 V2000
3.8411 -2.5275 -0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4029 -2.6114 -0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5054 2.0579 -0.0007 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8556 -0.6245 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4623 -2.0076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9239 0.3736 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4581 -0.3721 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1594 -0.2632 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9426 -1.7045 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5241 -1.4061 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0647 0.9834 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7783 -0.6384 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5142 0.7353 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8727 1.7604 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3633 0.4193 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0700 -1.1277 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5324 1.6688 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0744 2.4785 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3106 1.8123 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1110 -0.1951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8450 1.1886 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2101 -2.5626 0.9079 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2102 -2.5633 -0.9073 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1578 2.5363 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3149 -0.0997 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2789 -2.1914 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3319 2.7341 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0642 3.5666 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2317 2.3885 0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1418 -0.5399 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6744 1.8911 -0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 2 0 0 0 0
2 10 2 0 0 0 0
3 11 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 2 0 0 0 0
5 9 1 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
6 8 1 0 0 0 0
6 14 2 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
8 9 1 0 0 0 0
8 15 2 0 0 0 0
10 12 1 0 0 0 0
11 13 1 0 0 0 0
12 13 1 0 0 0 0
12 16 2 0 0 0 0
13 17 2 0 0 0 0
14 18 1 0 0 0 0
14 24 1 0 0 0 0
15 19 1 0 0 0 0
15 25 1 0 0 0 0
16 20 1 0 0 0 0
16 26 1 0 0 0 0
17 21 1 0 0 0 0
17 27 1 0 0 0 0
18 19 2 0 0 0 0
18 28 1 0 0 0 0
19 29 1 0 0 0 0
20 21 2 0 0 0 0
20 30 1 0 0 0 0
21 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(3-oxoinden-1-ylidene)indene-1,3-dione
4.2 InChl
InChI=1S/C18H10O3/c19-15-9-14(10-5-1-2-6-11(10)15)16-17(20)12-7-3-4-8-13(12)18(16)21/h1-8H,9H2
4.3 InChlKey
YMFDOLAAUHRURP-UHFFFAOYSA-N
4.4 Canonical SMILES
C1C(=C2C(=O)C3=CC=CC=C3C2=O)C4=CC=CC=C4C1=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
