3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 56 0 0 0 0 0 0 0999 V2000
4.6028 0.1372 -0.8123 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1254 -0.5123 -0.0563 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7557 1.1385 1.2879 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0841 -3.6885 1.5083 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3011 -1.6016 -1.9124 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7052 2.3228 1.6995 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8109 2.2958 -0.8503 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3432 1.7866 -0.4578 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9466 2.7059 0.6123 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4188 0.7932 -0.9263 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8638 2.6072 -1.6625 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1609 1.0134 0.1381 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4410 -2.0871 0.5781 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2085 -0.8471 -0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5428 -0.5885 -0.3562 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8001 -1.5757 0.5318 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2477 -0.0771 -0.4900 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1460 -2.6316 0.9664 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7070 -2.6140 0.7220 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7698 -1.8442 0.2436 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0943 -0.6125 0.2674 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1233 -1.6408 0.6860 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6372 -0.6387 -1.0073 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4438 0.3715 1.1788 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3601 1.3547 0.8055 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5534 0.3445 -1.3807 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9150 1.3413 -0.4743 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0943 -2.7862 -1.9210 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9169 3.5114 1.7043 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1897 2.0219 -0.6088 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2079 3.4310 0.9730 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8001 3.2683 0.2176 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2947 2.1334 1.4799 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7382 0.1443 -0.1026 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3032 1.3159 -1.3074 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0489 0.1414 -1.7259 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6780 3.2089 -2.0814 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0554 3.2887 -1.3735 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4772 1.9674 -2.4637 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0687 0.8879 -0.9510 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8787 -3.5791 1.1832 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7853 -2.2224 0.3365 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5714 -2.5108 1.1609 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0157 0.3869 2.1784 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9851 0.3353 -2.3786 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1272 -2.5515 -2.1971 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0712 -3.2810 -0.9452 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6805 -3.4694 -2.6679 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9665 4.0108 0.7316 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8768 3.2806 1.9558 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3193 4.1863 2.4648 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3736 1.8838 0.4613 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5065 1.1325 -1.1627 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7749 2.8775 -0.9565 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 15 1 0 0 0 0
2 14 1 0 0 0 0
2 16 1 0 0 0 0
3 12 2 0 0 0 0
4 18 2 0 0 0 0
5 23 1 0 0 0 0
5 28 1 0 0 0 0
6 25 1 0 0 0 0
6 29 1 0 0 0 0
7 27 1 0 0 0 0
7 30 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
13 14 2 0 0 0 0
13 18 1 0 0 0 0
13 19 1 0 0 0 0
14 17 1 0 0 0 0
15 17 2 0 0 0 0
15 20 1 0 0 0 0
16 18 1 0 0 0 0
16 22 2 3 0 0 0
17 40 1 0 0 0 0
19 20 2 0 0 0 0
19 41 1 0 0 0 0
20 42 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
21 24 2 0 0 0 0
22 43 1 0 0 0 0
23 26 2 0 0 0 0
24 25 1 0 0 0 0
24 44 1 0 0 0 0
25 27 2 0 0 0 0
26 27 1 0 0 0 0
26 45 1 0 0 0 0
28 46 1 0 0 0 0
28 47 1 0 0 0 0
28 48 1 0 0 0 0
29 49 1 0 0 0 0
29 50 1 0 0 0 0
29 51 1 0 0 0 0
30 52 1 0 0 0 0
30 53 1 0 0 0 0
30 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 2,2-dimethylpropanoate
4.2 InChl
InChI=1S/C23H24O7/c1-23(2,3)22(25)29-14-7-8-15-17(11-14)30-20(21(15)24)10-13-9-18(27-5)19(28-6)12-16(13)26-4/h7-12H,1-6H3
4.3 InChlKey
FGRZWDHVRJPFAH-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)C(=O)OC1=CC2=C(C=C1)C(=O)C(=CC3=CC(=C(C=C3OC)OC)OC)O2
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
