3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 0 0 0 0 0 0999 V2000
-5.8151 1.1440 0.5649 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0695 -1.4577 -0.3807 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9645 2.2445 -0.4594 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0158 -1.7620 0.2842 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9616 0.4488 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8118 -0.6450 0.1658 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6294 -0.0508 0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6954 -1.4130 0.1895 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5275 1.7307 -0.1585 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2053 -0.5205 0.2006 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4893 -3.1154 0.4790 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4270 0.6765 -0.1333 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9198 1.8704 -0.1257 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7439 0.7607 0.0512 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1501 0.1614 -0.1313 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3765 0.3757 -0.3247 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0465 1.0309 -0.3067 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4743 1.0772 0.1332 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4787 -0.9170 -0.7996 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7254 0.4608 0.1158 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8532 -0.8446 -0.3588 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7299 -1.5335 -0.8166 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5987 2.4735 1.0334 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4445 -2.1955 0.7809 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9247 -2.1696 0.2608 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9021 2.6079 -0.2974 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8525 -1.3804 0.3380 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0569 -3.1510 1.4123 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6381 -3.7985 0.5377 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1219 -3.3850 -0.3705 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5273 1.7497 -0.2842 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3619 2.8566 -0.2398 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8228 0.8921 0.0735 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0018 -0.8973 0.0435 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3155 2.0858 0.4974 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6385 -1.4731 -1.2018 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8244 -2.5473 -1.1966 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2370 3.1298 0.2346 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9488 2.4903 1.9150 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5712 2.8655 1.3494 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4846 -1.5409 1.6572 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7422 -3.0165 0.9566 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4397 -2.6164 0.6130 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 23 1 0 0 0 0
2 21 1 0 0 0 0
2 24 1 0 0 0 0
3 17 2 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
4 11 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 9 2 0 0 0 0
6 10 2 0 0 0 0
7 8 2 0 0 0 0
7 12 1 0 0 0 0
8 25 1 0 0 0 0
9 13 1 0 0 0 0
9 26 1 0 0 0 0
10 14 1 0 0 0 0
10 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 15 2 3 0 0 0
12 31 1 0 0 0 0
13 14 2 0 0 0 0
13 32 1 0 0 0 0
14 33 1 0 0 0 0
15 17 1 0 0 0 0
15 34 1 0 0 0 0
16 17 1 0 0 0 0
16 18 2 0 0 0 0
16 19 1 0 0 0 0
18 20 1 0 0 0 0
18 35 1 0 0 0 0
19 22 2 0 0 0 0
19 36 1 0 0 0 0
20 21 2 0 0 0 0
21 22 1 0 0 0 0
22 37 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(3,4-dimethoxyphenyl)-3-(1-methylindol-3-yl)prop-2-en-1-one
4.2 InChl
InChI=1S/C20H19NO3/c1-21-13-15(16-6-4-5-7-17(16)21)8-10-18(22)14-9-11-19(23-2)20(12-14)24-3/h4-13H,1-3H3
4.3 InChlKey
LULYOGXTDKRPBQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C=C(C2=CC=CC=C21)C=CC(=O)C3=CC(=C(C=C3)OC)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
