3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 52 0 0 0 0 0 0 0999 V2000
0.4439 -0.0175 -0.0234 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1532 -1.0587 -0.7332 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0488 -3.4176 0.8833 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1892 0.0840 -0.9326 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5593 0.6009 1.2923 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0527 2.3937 0.4179 N 0 0 0 0 0 0 0 0 0 0 0 0
7.0936 1.3177 -0.3020 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8742 0.3400 0.1273 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1994 1.6979 0.1077 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4939 0.2459 0.4601 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0167 1.5248 0.6324 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6783 -0.9741 0.6074 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8812 -0.6027 -0.1600 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4866 2.1623 -0.1859 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3666 -1.0698 0.3854 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7699 -1.8969 0.1910 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9402 3.8336 0.5073 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1733 -0.1530 -0.4555 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7114 -0.5422 -0.1304 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4198 -2.3169 0.5448 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4691 1.2087 -0.4675 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9438 -2.6186 0.1495 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8406 0.1509 -0.5103 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0455 -0.5579 -0.5605 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0963 -1.9286 -0.2340 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7876 -2.4367 -0.7050 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9278 0.6691 0.1201 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5223 1.3921 -1.6950 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9607 1.9696 0.6690 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0371 1.8977 0.9015 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2255 -1.8712 0.8891 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5971 -1.6476 -0.1373 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7233 3.2209 -0.1969 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2035 4.2610 -0.4635 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6237 4.1851 1.2844 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9141 4.1075 0.7657 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4780 1.5424 -0.6987 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9802 -3.6718 0.4007 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7968 1.2049 -0.7613 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0440 -2.4601 -0.2809 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6856 -3.0139 -0.9489 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4706 -2.7497 0.2957 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0407 -2.6718 -1.4710 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5074 0.9246 -1.7829 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8294 0.8850 -2.3691 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5906 2.4449 -1.9840 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0351 3.0315 0.4176 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5741 1.8713 1.6864 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9524 1.5106 0.6193 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 19 1 0 0 0 0
2 18 1 0 0 0 0
2 26 1 0 0 0 0
3 20 2 0 0 0 0
4 24 1 0 0 0 0
4 27 1 0 0 0 0
5 27 2 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 17 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
9 14 1 0 0 0 0
10 11 2 0 0 0 0
10 12 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 18 2 0 0 0 0
13 32 1 0 0 0 0
14 21 2 0 0 0 0
14 33 1 0 0 0 0
15 20 1 0 0 0 0
16 19 2 0 0 0 0
16 20 1 0 0 0 0
16 22 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
18 21 1 0 0 0 0
19 23 1 0 0 0 0
21 37 1 0 0 0 0
22 25 2 0 0 0 0
22 38 1 0 0 0 0
23 24 2 0 0 0 0
23 39 1 0 0 0 0
24 25 1 0 0 0 0
25 40 1 0 0 0 0
26 41 1 0 0 0 0
26 42 1 0 0 0 0
26 43 1 0 0 0 0
28 44 1 0 0 0 0
28 45 1 0 0 0 0
28 46 1 0 0 0 0
29 47 1 0 0 0 0
29 48 1 0 0 0 0
29 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[2-[(5-methoxy-1-methylindol-3-yl)methylidene]-3-oxo-1-benzofuran-6-yl] N,N-dimethylcarbamate
4.2 InChl
InChI=1S/C22H20N2O5/c1-23(2)22(26)28-15-5-7-16-19(11-15)29-20(21(16)25)9-13-12-24(3)18-8-6-14(27-4)10-17(13)18/h5-12H,1-4H3
4.3 InChlKey
OZUBQHHINMYLID-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C=C(C2=C1C=CC(=C2)OC)C=C3C(=O)C4=C(O3)C=C(C=C4)OC(=O)N(C)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
