3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 35 0 0 0 0 0 0 0999 V2000
-4.9892 1.6681 -0.0415 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0021 1.6547 0.0452 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4221 -2.4963 1.4440 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3893 -2.4931 -1.4543 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7266 -0.8225 0.3665 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7043 -0.8310 -0.3717 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5561 -1.7172 0.5116 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5490 -1.7028 -0.5165 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7921 0.0250 -0.7232 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8057 0.0133 0.7339 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7230 -0.8587 1.3236 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7107 -0.8396 -1.3375 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9121 0.8473 0.0936 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9202 0.8406 -0.0921 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8951 0.8678 -0.8609 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9136 0.8492 0.8737 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8260 -0.0160 1.1859 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8187 -0.0038 -1.1976 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0142 2.5240 -1.1830 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0431 2.4912 1.2004 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0210 0.0650 -1.4854 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0430 0.0453 1.5064 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6727 -1.5242 2.1804 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6513 -1.4895 -2.2067 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8989 1.5126 -1.7331 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9295 1.4792 1.7565 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6153 -0.0365 1.9324 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5998 -0.0150 -1.9528 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1856 3.2401 -1.1671 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9404 3.1057 -1.1306 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0494 1.9503 -2.1153 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0859 1.9018 2.1226 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2174 3.2110 1.2055 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9711 3.0699 1.1476 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 19 1 0 0 0 0
2 14 1 0 0 0 0
2 20 1 0 0 0 0
3 7 2 0 0 0 0
4 8 2 0 0 0 0
5 7 1 0 0 0 0
5 9 2 0 0 0 0
5 11 1 0 0 0 0
6 8 1 0 0 0 0
6 10 2 0 0 0 0
6 12 1 0 0 0 0
7 8 1 0 0 0 0
9 15 1 0 0 0 0
9 21 1 0 0 0 0
10 16 1 0 0 0 0
10 22 1 0 0 0 0
11 17 2 0 0 0 0
11 23 1 0 0 0 0
12 18 2 0 0 0 0
12 24 1 0 0 0 0
13 15 2 0 0 0 0
13 17 1 0 0 0 0
14 16 2 0 0 0 0
14 18 1 0 0 0 0
15 25 1 0 0 0 0
16 26 1 0 0 0 0
17 27 1 0 0 0 0
18 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
20 32 1 0 0 0 0
20 33 1 0 0 0 0
20 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1,2-bis(4-methoxyphenyl)ethane-1,2-dione
4.2 InChl
InChI=1S/C16H14O4/c1-19-13-7-3-11(4-8-13)15(17)16(18)12-5-9-14(20-2)10-6-12/h3-10H,1-2H3
4.3 InChlKey
YNANGXWUZWWFKX-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C(=O)C(=O)C2=CC=C(C=C2)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
