3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 33 0 0 0 0 0 0 0999 V2000
0.8475 -2.3673 0.8697 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8474 2.3784 0.8405 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9686 -0.0040 -0.6565 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3430 0.0083 1.2455 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1313 -1.1912 0.7408 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1317 1.2009 0.7258 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3234 -0.6957 0.0494 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3237 0.6963 0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0569 0.0054 0.7442 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3357 -1.4256 -0.5425 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3363 1.4182 -0.5607 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1248 0.0117 1.6447 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3099 -0.0043 -0.6297 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3703 -0.7120 -1.1536 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3705 0.6963 -1.1627 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4380 0.0081 1.1741 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6230 -0.0078 -1.1001 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6871 -0.0016 -0.1983 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1524 -0.0142 -2.0714 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4072 0.0151 2.3401 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3370 -2.5095 -0.5397 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3379 2.5021 -0.5716 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9465 0.0192 2.7168 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4971 -0.0094 -1.3512 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1861 -1.2492 -1.6304 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1865 1.2271 -1.6464 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2628 0.0131 1.8814 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7452 -0.0153 -2.1779 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7489 0.8919 -2.5360 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2315 -0.0152 -2.2573 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7493 -0.9270 -2.5229 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 2 0 0 0 0
2 6 2 0 0 0 0
3 18 1 0 0 0 0
3 19 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 20 1 0 0 0 0
5 7 1 0 0 0 0
6 8 1 0 0 0 0
7 8 1 0 0 0 0
7 10 2 0 0 0 0
8 11 2 0 0 0 0
9 12 2 0 0 0 0
9 13 1 0 0 0 0
10 14 1 0 0 0 0
10 21 1 0 0 0 0
11 15 1 0 0 0 0
11 22 1 0 0 0 0
12 16 1 0 0 0 0
12 23 1 0 0 0 0
13 17 2 0 0 0 0
13 24 1 0 0 0 0
14 15 2 0 0 0 0
14 25 1 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
19 29 1 0 0 0 0
19 30 1 0 0 0 0
19 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(4-methoxyphenyl)indene-1,3-dione
4.2 InChl
InChI=1S/C16H12O3/c1-19-11-8-6-10(7-9-11)14-15(17)12-4-2-3-5-13(12)16(14)18/h2-9,14H,1H3
4.3 InChlKey
XRCFXMGQEVUZFC-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C2C(=O)C3=CC=CC=C3C2=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
