3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 50 0 0 0 0 0 0 0999 V2000
-2.6665 0.1037 -0.3446 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0526 0.9553 -0.9396 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7931 3.3533 0.4974 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3871 0.5081 1.3320 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7604 2.2103 -0.0658 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5253 0.8719 -0.3745 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6965 0.9718 -0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1875 2.3507 0.1946 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5171 -0.7439 -0.0536 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9744 0.6147 0.1334 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7541 3.1525 -0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2577 0.4197 -0.6720 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5693 -1.6362 1.0053 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7817 1.3555 -0.6518 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5358 2.7081 -0.3382 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9703 -1.0968 -1.3154 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0881 -2.9144 0.7977 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0858 -1.2752 2.3731 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4889 -2.3750 -1.5228 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5478 -3.2838 -0.4664 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7847 0.5381 0.1776 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4086 -0.7131 0.2942 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1358 0.1343 -0.2773 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0339 -0.2951 0.6205 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7169 -1.0741 -1.0076 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3663 -0.7373 1.2950 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0181 -1.4701 -1.3167 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6676 -1.1333 0.9858 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9934 -1.4997 -0.3201 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7198 1.3595 0.4036 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9458 4.1911 0.2024 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0733 -0.6213 -0.9130 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3590 3.4187 -0.3291 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9309 -0.3989 -2.1476 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1409 -3.6357 1.6089 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2901 -2.0698 3.0994 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0035 -1.1101 2.3662 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5896 -0.3737 2.7375 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8469 -2.6628 -2.5070 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9513 -4.2790 -0.6282 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3438 0.2299 -1.3363 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7715 -0.3427 1.6751 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9861 -1.0870 -1.8099 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1284 -0.4535 2.3167 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2713 -1.7604 -2.3322 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4274 -1.1563 1.7616 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0064 -1.8092 -0.5605 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 7 1 0 0 0 0
2 14 1 0 0 0 0
2 21 1 0 0 0 0
3 8 2 0 0 0 0
4 21 2 0 0 0 0
5 6 2 0 0 0 0
5 8 1 0 0 0 0
5 11 1 0 0 0 0
6 12 1 0 0 0 0
7 8 1 0 0 0 0
7 10 2 3 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 16 2 0 0 0 0
10 30 1 0 0 0 0
11 15 2 0 0 0 0
11 31 1 0 0 0 0
12 14 2 0 0 0 0
12 32 1 0 0 0 0
13 17 2 0 0 0 0
13 18 1 0 0 0 0
14 15 1 0 0 0 0
15 33 1 0 0 0 0
16 19 1 0 0 0 0
16 34 1 0 0 0 0
17 20 1 0 0 0 0
17 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
19 20 2 0 0 0 0
19 39 1 0 0 0 0
20 40 1 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
22 25 2 0 0 0 0
22 26 1 0 0 0 0
23 24 2 3 0 0 0
23 41 1 0 0 0 0
24 42 1 0 0 0 0
25 27 1 0 0 0 0
25 43 1 0 0 0 0
26 28 2 0 0 0 0
26 44 1 0 0 0 0
27 29 2 0 0 0 0
27 45 1 0 0 0 0
28 29 1 0 0 0 0
28 46 1 0 0 0 0
29 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[2-[(2-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-phenylprop-2-enoate
4.2 InChl
InChI=1S/C25H18O4/c1-17-7-5-6-10-19(17)15-23-25(27)21-13-12-20(16-22(21)29-23)28-24(26)14-11-18-8-3-2-4-9-18/h2-16H,1H3
4.3 InChlKey
CGBOULHYZQROQZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=CC=C1C=C2C(=O)C3=C(O2)C=C(C=C3)OC(=O)C=CC4=CC=CC=C4
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
