3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 47 0 0 0 0 0 0 0999 V2000
5.7725 1.3618 0.1279 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.1065 -0.1420 0.0037 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5419 0.9094 -0.8509 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2138 -3.4736 1.1598 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2937 -1.2153 -1.8449 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9907 2.3430 -0.1901 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2667 2.2187 1.1815 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6220 0.2199 0.4013 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2466 -0.3861 -0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5862 -1.6697 0.3741 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2103 0.5064 -0.4669 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6827 -1.3132 0.4813 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3489 -2.3459 0.7430 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5403 0.0737 -0.4496 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8888 -2.1209 0.4006 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8759 -1.2268 -0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9900 -1.4887 0.6793 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8445 1.8773 -0.9182 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0441 -0.4876 0.4312 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6463 -0.3959 -0.8134 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4108 0.3514 1.4721 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6409 0.5592 -1.0233 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4053 1.3065 1.2621 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0204 1.4105 0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6105 2.3901 -1.0507 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0082 -2.4426 -1.9693 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3293 3.1806 0.9141 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1430 -3.1227 0.7255 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9064 -1.5691 -0.0332 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3576 -2.4392 1.0597 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2781 2.0845 -1.9024 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7621 2.0117 -1.0106 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2139 2.6199 -0.2035 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9393 0.2802 2.4489 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1206 0.6423 -1.9954 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6514 1.9351 2.1111 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9014 1.7806 -1.9084 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9404 3.1959 -1.3565 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4984 2.8053 -0.5693 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9059 -3.0497 -1.0646 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5880 -2.9991 -2.8116 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0663 -2.2490 -2.1721 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4816 3.8015 1.2231 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7449 2.6017 1.7459 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1166 3.8614 0.5739 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 7 2 0 0 0 0
1 8 2 0 0 0 0
1 25 1 0 0 0 0
2 9 1 0 0 0 0
2 12 1 0 0 0 0
3 14 1 0 0 0 0
4 13 2 0 0 0 0
5 20 1 0 0 0 0
5 26 1 0 0 0 0
6 24 1 0 0 0 0
6 27 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
10 13 1 0 0 0 0
10 15 1 0 0 0 0
11 14 2 0 0 0 0
11 18 1 0 0 0 0
12 13 1 0 0 0 0
12 17 2 3 0 0 0
14 16 1 0 0 0 0
15 16 2 0 0 0 0
15 28 1 0 0 0 0
16 29 1 0 0 0 0
17 19 1 0 0 0 0
17 30 1 0 0 0 0
18 31 1 0 0 0 0
18 32 1 0 0 0 0
18 33 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
21 23 2 0 0 0 0
21 34 1 0 0 0 0
22 24 2 0 0 0 0
22 35 1 0 0 0 0
23 24 1 0 0 0 0
23 36 1 0 0 0 0
25 37 1 0 0 0 0
25 38 1 0 0 0 0
25 39 1 0 0 0 0
26 40 1 0 0 0 0
26 41 1 0 0 0 0
26 42 1 0 0 0 0
27 43 1 0 0 0 0
27 44 1 0 0 0 0
27 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[2-[(2,4-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] methanesulfonate
4.2 InChl
InChI=1S/C19H18O7S/c1-11-15(26-27(4,21)22)8-7-14-18(20)17(25-19(11)14)9-12-5-6-13(23-2)10-16(12)24-3/h5-10H,1-4H3
4.3 InChlKey
IIXMSISMYFVABZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=CC2=C1OC(=CC3=C(C=C(C=C3)OC)OC)C2=O)OS(=O)(=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
