3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 59 0 0 0 0 0 0 0999 V2000
-0.0996 1.3629 -0.6066 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7818 1.6863 0.2113 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7734 -3.8339 0.2870 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8547 2.6116 0.8046 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0022 1.9068 0.6264 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7226 1.2725 -0.1416 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0501 -0.1813 0.1154 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5580 1.1305 0.1248 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4317 -0.0703 -0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5757 2.0122 -0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4823 -1.4656 0.2327 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1512 1.5378 0.2785 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2773 -1.1838 -0.1142 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5912 3.4902 -0.0897 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0508 1.8214 -0.3227 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3158 -2.5885 0.1753 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0531 0.6131 -0.2238 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8196 -0.5131 -0.1831 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6915 -2.4474 0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1616 -1.1096 -0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2101 -0.3125 0.2771 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6769 0.8660 -0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3083 0.7553 -0.4679 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6152 -0.7959 0.5314 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4447 1.5100 -0.2027 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6575 -1.2558 -0.4451 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4142 -0.6275 -0.5876 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0522 1.1663 0.3911 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2735 -2.6011 -0.2171 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4223 -0.8453 -0.7477 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3602 -3.9115 0.4599 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4161 -1.5404 0.3822 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3488 -1.0906 -0.2516 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3610 3.8676 -0.7704 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7749 3.9089 0.9050 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6409 3.8892 -0.4575 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8070 1.0944 -0.0212 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1714 2.0767 -1.3784 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1619 2.7087 0.3060 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8266 -0.0619 0.6100 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4048 0.0656 -1.1039 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3257 -3.3298 -0.0395 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6086 -1.7855 1.0019 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1234 -0.1559 1.2629 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3749 2.5897 -0.1032 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6874 -2.3373 -0.5494 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5585 -1.2562 -0.8173 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3005 -2.9718 -0.1803 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7120 -3.1344 0.5576 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8865 -2.8913 -1.2004 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4363 -1.2024 -0.5399 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9746 -1.5229 -1.4823 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5058 0.1451 -1.2076 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1016 -4.9735 0.5256 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8236 -3.5076 -0.4057 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0424 -3.4492 1.4008 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 23 1 0 0 0 0
2 22 1 0 0 0 0
2 28 1 0 0 0 0
3 16 1 0 0 0 0
3 31 1 0 0 0 0
4 12 2 0 0 0 0
5 28 2 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 15 1 0 0 0 0
7 8 1 0 0 0 0
7 9 2 0 0 0 0
7 11 1 0 0 0 0
8 10 2 0 0 0 0
8 12 1 0 0 0 0
9 13 1 0 0 0 0
10 14 1 0 0 0 0
11 16 2 0 0 0 0
11 32 1 0 0 0 0
12 17 1 0 0 0 0
13 19 2 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 19 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 20 1 0 0 0 0
18 22 2 0 0 0 0
18 26 1 0 0 0 0
19 42 1 0 0 0 0
20 21 2 0 0 0 0
20 29 1 0 0 0 0
21 24 1 0 0 0 0
21 28 1 0 0 0 0
22 25 1 0 0 0 0
23 25 2 0 0 0 0
23 27 1 0 0 0 0
24 30 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
25 45 1 0 0 0 0
26 27 2 0 0 0 0
26 46 1 0 0 0 0
27 47 1 0 0 0 0
29 48 1 0 0 0 0
29 49 1 0 0 0 0
29 50 1 0 0 0 0
30 51 1 0 0 0 0
30 52 1 0 0 0 0
30 53 1 0 0 0 0
31 54 1 0 0 0 0
31 55 1 0 0 0 0
31 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-ethyl-7-[2-(5-methoxy-1,2-dimethylindol-3-yl)-2-oxoethoxy]-4-methylchromen-2-one
4.2 InChl
InChI=1S/C25H25NO5/c1-6-18-14(2)19-9-7-17(12-23(19)31-25(18)28)30-13-22(27)24-15(3)26(4)21-10-8-16(29-5)11-20(21)24/h7-12H,6,13H2,1-5H3
4.3 InChlKey
QYBWWLNPGAMMAZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC1=C(C2=C(C=C(C=C2)OCC(=O)C3=C(N(C4=C3C=C(C=C4)OC)C)C)OC1=O)C
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
