3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 57 0 0 0 0 0 0 0999 V2000
-0.8218 -0.4911 -0.3526 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0086 -0.2923 -0.6228 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3000 -3.9996 -0.3740 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1000 -0.3362 1.7058 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4185 1.8197 -0.5028 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4134 1.2440 0.2546 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0472 -0.0861 0.4717 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7990 -0.2874 -0.1813 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4385 0.9021 -0.7713 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3955 3.1932 -0.9576 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9984 -1.5245 -0.2437 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6685 -1.5926 -0.3199 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4533 -1.0023 -0.4316 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4821 -2.3954 -0.4523 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5977 1.7932 0.7590 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9030 -0.9103 1.2291 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8981 -2.8583 -0.3808 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6154 -0.2632 -0.4872 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3259 3.4134 -2.1406 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4308 0.9566 1.5073 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0909 -0.3746 1.7399 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6577 -3.1115 -0.5287 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8226 -0.9654 -0.5650 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8434 -2.3751 -0.5856 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5815 1.2252 -0.4649 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5770 -0.0279 0.6238 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8609 0.7045 0.4804 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5840 1.0741 1.6145 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3445 1.0214 -0.7889 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7907 1.7608 1.4794 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5512 1.7079 -0.9242 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2743 2.0776 0.2099 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5795 1.1770 -1.3696 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6743 3.8342 -0.1143 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3658 3.4456 -1.2345 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5653 -2.4510 -0.1825 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8700 2.8288 0.5864 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6535 -1.9500 1.4207 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0503 2.7682 -2.9817 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2681 4.4535 -2.4765 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3681 3.1993 -1.8848 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3580 1.3521 1.9143 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7548 -1.0055 2.3249 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6709 -4.1947 -0.5445 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7933 -2.9010 -0.6473 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8166 1.5927 0.5390 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3022 1.6451 -1.1747 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5991 1.6158 -0.7504 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2247 0.8365 2.6122 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8145 0.7526 -1.6980 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3539 2.0487 2.3623 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9283 1.9549 -1.9124 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2138 2.6122 0.1045 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 13 1 0 0 0 0
2 23 1 0 0 0 0
2 26 1 0 0 0 0
3 17 2 0 0 0 0
4 26 2 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
6 7 1 0 0 0 0
6 15 2 0 0 0 0
7 8 1 0 0 0 0
7 16 2 0 0 0 0
8 9 2 0 0 0 0
8 11 1 0 0 0 0
9 33 1 0 0 0 0
10 19 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 12 2 3 0 0 0
11 36 1 0 0 0 0
12 17 1 0 0 0 0
13 14 2 0 0 0 0
13 18 1 0 0 0 0
14 17 1 0 0 0 0
14 22 1 0 0 0 0
15 20 1 0 0 0 0
15 37 1 0 0 0 0
16 21 1 0 0 0 0
16 38 1 0 0 0 0
18 23 2 0 0 0 0
18 25 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
20 21 2 0 0 0 0
20 42 1 0 0 0 0
21 43 1 0 0 0 0
22 24 2 0 0 0 0
22 44 1 0 0 0 0
23 24 1 0 0 0 0
24 45 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
26 27 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
28 30 1 0 0 0 0
28 49 1 0 0 0 0
29 31 2 0 0 0 0
29 50 1 0 0 0 0
30 32 2 0 0 0 0
30 51 1 0 0 0 0
31 32 1 0 0 0 0
31 52 1 0 0 0 0
32 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[2-[(1-ethylindol-3-yl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] benzoate
4.2 InChl
InChI=1S/C27H21NO4/c1-3-28-16-19(20-11-7-8-12-22(20)28)15-24-25(29)21-13-14-23(17(2)26(21)31-24)32-27(30)18-9-5-4-6-10-18/h4-16H,3H2,1-2H3
4.3 InChlKey
IUXJMRWUJPNKMD-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN1C=C(C2=CC=CC=C21)C=C3C(=O)C4=C(O3)C(=C(C=C4)OC(=O)C5=CC=CC=C5)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
