3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 0 0 0 0 0 0999 V2000
-0.3576 1.4589 0.1160 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0382 -1.8275 -0.3076 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7111 -2.6175 0.8669 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4846 2.8082 0.3290 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6885 -2.5327 -1.4341 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7590 0.4458 0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4775 0.0836 -0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8233 -0.4927 -0.1116 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6735 -0.5073 -0.1364 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2142 0.3103 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9036 0.3045 -0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9934 1.7019 0.1677 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8535 -0.4951 0.9399 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9636 0.9864 -0.9652 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1603 1.0609 1.0945 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8090 0.3150 -1.1099 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6971 -1.9872 -0.3396 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2422 -0.6244 0.9199 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3522 0.8572 -0.9854 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3225 1.8279 1.1771 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9712 1.0819 -1.0274 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9916 0.0518 -0.0429 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2279 1.8383 0.1161 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7159 -4.0481 0.8194 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2866 -1.0263 1.7008 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4814 1.6162 -1.7090 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4744 1.0584 1.9383 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6235 -0.2661 -2.0099 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7402 -1.2508 1.6542 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9359 1.3831 -1.7353 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5239 2.4148 2.0684 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6760 1.0907 -1.8536 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0729 -0.0487 -0.0586 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9953 -1.9860 -0.3616 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1330 2.4351 0.1805 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7264 -4.4222 1.8465 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8125 -4.4133 0.3217 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6129 -4.4066 0.3055 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 12 1 0 0 0 0
2 8 1 0 0 0 0
2 34 1 0 0 0 0
3 17 1 0 0 0 0
3 24 1 0 0 0 0
4 12 2 0 0 0 0
5 17 2 0 0 0 0
6 8 2 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
7 8 1 0 0 0 0
7 9 2 0 0 0 0
9 11 1 0 0 0 0
9 17 1 0 0 0 0
10 13 2 0 0 0 0
10 14 1 0 0 0 0
11 15 2 0 0 0 0
11 16 1 0 0 0 0
13 18 1 0 0 0 0
13 25 1 0 0 0 0
14 19 2 0 0 0 0
14 26 1 0 0 0 0
15 20 1 0 0 0 0
15 27 1 0 0 0 0
16 21 2 0 0 0 0
16 28 1 0 0 0 0
18 22 2 0 0 0 0
18 29 1 0 0 0 0
19 22 1 0 0 0 0
19 30 1 0 0 0 0
20 23 2 0 0 0 0
20 31 1 0 0 0 0
21 23 1 0 0 0 0
21 32 1 0 0 0 0
22 33 1 0 0 0 0
23 35 1 0 0 0 0
24 36 1 0 0 0 0
24 37 1 0 0 0 0
24 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (2E)-2-(3-hydroxy-5-oxo-4-phenylfuran-2-ylidene)-2-phenylacetate
4.2 InChl
InChI=1S/C19H14O5/c1-23-18(21)15(13-10-6-3-7-11-13)17-16(20)14(19(22)24-17)12-8-4-2-5-9-12/h2-11,20H,1H3/b17-15+
4.3 InChlKey
OMZRMXULWNMRAE-BMRADRMJSA-N
4.4 Canonical SMILES
COC(=O)C(=C1C(=C(C(=O)O1)C2=CC=CC=C2)O)C3=CC=CC=C3
4.5 lsomeric SMILES
COC(=O)/C(=C/1\C(=C(C(=O)O1)C2=CC=CC=C2)O)/C3=CC=CC=C3
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
