3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 0 0 0 0 0 0999 V2000
1.3001 -2.5003 0.1930 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7073 0.7166 -0.1780 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4222 1.8410 -0.1556 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2651 0.7564 -0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4614 -0.3814 0.0355 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1086 0.0583 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1170 1.4290 -0.1196 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6632 0.6962 -0.0587 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0813 -1.6423 0.1437 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8377 3.2220 -0.2739 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9374 -0.7279 0.0669 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2557 -0.5653 0.0495 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4788 -1.7178 0.1493 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3594 -0.3121 0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4816 -1.2912 0.1019 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8641 -0.7601 0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1197 0.5084 0.5086 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8556 -1.5490 -0.5222 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4382 0.2296 -0.1115 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4201 1.0083 0.4388 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1560 -1.0491 -0.5919 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9264 2.0306 0.3333 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3129 2.1511 -0.1807 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2738 1.5896 -0.1359 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4933 -2.5523 0.2223 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4315 3.4799 0.6066 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9578 3.8679 -0.3288 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4306 3.3266 -1.1861 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1031 -1.7985 0.1768 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9624 -2.6875 0.2326 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3397 -0.6471 0.0559 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5823 0.7385 -0.1096 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3663 1.1297 0.9812 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6507 -2.5445 -0.9049 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5719 2.0052 0.8386 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9448 -1.6600 -1.0224 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9892 2.2569 0.1984 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7223 2.0833 1.4081 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3654 2.7816 -0.2332 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 19 1 0 0 0 0
2 22 1 0 0 0 0
3 4 1 0 0 0 0
3 7 1 0 0 0 0
3 10 1 0 0 0 0
4 5 1 0 0 0 0
4 8 2 0 0 0 0
5 6 1 0 0 0 0
5 9 2 0 0 0 0
6 7 2 0 0 0 0
6 11 1 0 0 0 0
7 23 1 0 0 0 0
8 12 1 0 0 0 0
8 24 1 0 0 0 0
9 13 1 0 0 0 0
9 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 14 2 3 0 0 0
11 29 1 0 0 0 0
12 13 2 0 0 0 0
12 31 1 0 0 0 0
13 30 1 0 0 0 0
14 15 1 0 0 0 0
14 32 1 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 20 1 0 0 0 0
17 33 1 0 0 0 0
18 21 2 0 0 0 0
18 34 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 35 1 0 0 0 0
21 36 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(4-methoxyphenyl)-3-(1-methylindol-3-yl)prop-2-en-1-one
4.2 InChl
InChI=1S/C19H17NO2/c1-20-13-15(17-5-3-4-6-18(17)20)9-12-19(21)14-7-10-16(22-2)11-8-14/h3-13H,1-2H3
4.3 InChlKey
SFBMORDUSNFOIP-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C=C(C2=CC=CC=C21)C=CC(=O)C3=CC=C(C=C3)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
