3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 42 0 0 0 0 0 0 0999 V2000
-1.0183 -0.3016 2.3763 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8576 -1.1876 -2.3473 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9885 -2.8104 0.5392 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5187 1.2093 -0.4738 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8425 -0.6297 0.2291 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5676 -0.8711 0.1568 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8817 0.5379 -0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2756 0.6289 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8795 -0.7776 0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3706 -1.4597 0.1932 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -1.6167 0.3398 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1090 1.6627 -0.2727 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5494 -0.2112 1.1234 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4686 -0.6565 -1.2498 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9453 1.8261 -0.1606 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7671 2.8865 -0.4368 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7650 0.4525 0.9575 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6843 0.0072 -1.4156 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1714 2.9671 -0.3812 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3325 0.5618 -0.3119 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3874 -1.4374 3.1546 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1886 -2.5326 -2.6841 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1271 1.7523 0.6969 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2973 -2.5312 0.3610 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8403 -0.7890 0.3037 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0305 1.6526 -0.3270 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0266 1.8869 -0.1176 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2203 0.8642 1.8523 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1275 0.0943 -2.4046 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1874 3.7894 -0.6107 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6571 3.9306 -0.5122 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1128 -2.3676 2.6479 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4629 -1.4264 3.3585 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8518 -1.3882 4.1067 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9632 -3.2127 -1.8570 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5881 -2.8260 -3.5496 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2471 -2.6085 -2.9523 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3946 0.9675 1.4126 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0611 2.2301 0.3835 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5053 2.5325 1.1487 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 21 1 0 0 0 0
2 14 1 0 0 0 0
2 22 1 0 0 0 0
3 11 2 0 0 0 0
4 20 1 0 0 0 0
4 23 1 0 0 0 0
5 8 1 0 0 0 0
5 11 1 0 0 0 0
5 25 1 0 0 0 0
6 7 1 0 0 0 0
6 10 2 0 0 0 0
6 11 1 0 0 0 0
7 8 1 0 0 0 0
7 12 2 0 0 0 0
8 15 2 0 0 0 0
9 10 1 0 0 0 0
9 13 2 0 0 0 0
9 14 1 0 0 0 0
10 24 1 0 0 0 0
12 16 1 0 0 0 0
12 26 1 0 0 0 0
13 17 1 0 0 0 0
14 18 2 0 0 0 0
15 19 1 0 0 0 0
15 27 1 0 0 0 0
16 19 2 0 0 0 0
16 30 1 0 0 0 0
17 20 2 0 0 0 0
17 28 1 0 0 0 0
18 20 1 0 0 0 0
18 29 1 0 0 0 0
19 31 1 0 0 0 0
21 32 1 0 0 0 0
21 33 1 0 0 0 0
21 34 1 0 0 0 0
22 35 1 0 0 0 0
22 36 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
4. 国际命名与标识
4.1 IUPAC Name
(3E)-3-[(2,4,6-trimethoxyphenyl)methylidene]-1H-indol-2-one
4.2 InChl
InChI=1S/C18H17NO4/c1-21-11-8-16(22-2)14(17(9-11)23-3)10-13-12-6-4-5-7-15(12)19-18(13)20/h4-10H,1-3H3,(H,19,20)/b13-10+
4.3 InChlKey
JBJYTZXCZDNOJW-JLHYYAGUSA-N
4.4 Canonical SMILES
COC1=CC(=C(C(=C1)OC)C=C2C3=CC=CC=C3NC2=O)OC
4.5 lsomeric SMILES
COC1=CC(=C(C(=C1)OC)/C=C/2\C3=CC=CC=C3NC2=O)OC
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
