3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 53 0 0 0 0 0 0 0999 V2000
-2.2200 -2.5457 -0.2781 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2526 0.6885 -0.8821 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8810 -4.0892 0.0122 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7772 -0.9214 0.9073 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3534 0.6976 -0.6241 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7772 -0.1726 -0.1962 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8393 -1.1923 -0.3501 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4883 -0.9291 -0.5800 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1856 -0.5226 0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0580 0.3919 -0.6591 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3271 1.1518 -0.2773 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9757 1.4308 -0.5076 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2875 0.4176 0.2241 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5160 -1.8230 0.1053 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4886 -2.0481 -0.7402 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9231 1.4538 0.1175 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5372 -2.9140 -0.0531 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3826 1.1056 0.1037 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0109 0.8570 -0.8813 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6089 0.8700 1.5009 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2539 1.8223 -0.7089 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8503 0.0679 0.9023 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0638 1.7555 -0.7085 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6620 1.7684 1.6738 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0867 0.4575 0.0757 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6103 1.4971 -0.7231 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2067 -0.2571 0.8883 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3895 2.2111 0.5691 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5011 0.1189 0.0628 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1416 -1.3483 0.9837 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0131 1.9877 -0.1665 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6571 2.4678 -0.5750 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5408 -2.1427 0.2797 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4317 -1.7244 -1.1919 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0862 -2.8258 -1.3984 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7143 -2.4897 0.2358 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5060 1.2596 1.1151 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7850 2.5215 -0.0924 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7688 0.5120 -1.8836 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0506 0.5353 2.3718 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8931 2.6324 -1.3367 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1721 -0.4970 1.5361 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6300 2.1007 -1.5686 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9152 2.1236 2.6684 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2788 2.0662 -1.3638 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5319 -1.0744 1.5259 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2091 2.9108 0.7036 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7725 -0.5309 1.3452 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4830 -1.6962 0.0044 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1994 -2.1783 1.6927 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 17 1 0 0 0 0
2 10 1 0 0 0 0
2 16 1 0 0 0 0
3 17 2 0 0 0 0
4 29 1 0 0 0 0
4 30 1 0 0 0 0
5 29 2 0 0 0 0
6 7 2 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
7 8 1 0 0 0 0
8 10 2 0 0 0 0
8 15 1 0 0 0 0
9 13 1 0 0 0 0
9 14 2 0 0 0 0
10 12 1 0 0 0 0
11 12 2 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
13 19 2 0 0 0 0
13 20 1 0 0 0 0
14 17 1 0 0 0 0
14 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 18 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
18 21 2 0 0 0 0
18 22 1 0 0 0 0
19 23 1 0 0 0 0
19 39 1 0 0 0 0
20 24 2 0 0 0 0
20 40 1 0 0 0 0
21 26 1 0 0 0 0
21 41 1 0 0 0 0
22 27 2 0 0 0 0
22 42 1 0 0 0 0
23 28 2 0 0 0 0
23 43 1 0 0 0 0
24 28 1 0 0 0 0
24 44 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
25 29 1 0 0 0 0
26 45 1 0 0 0 0
27 46 1 0 0 0 0
28 47 1 0 0 0 0
30 48 1 0 0 0 0
30 49 1 0 0 0 0
30 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 4-[(8-methyl-2-oxo-4-phenylchromen-7-yl)oxymethyl]benzoate
4.2 InChl
InChI=1S/C25H20O5/c1-16-22(29-15-17-8-10-19(11-9-17)25(27)28-2)13-12-20-21(14-23(26)30-24(16)20)18-6-4-3-5-7-18/h3-14H,15H2,1-2H3
4.3 InChlKey
UERATCLCMHZRSU-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=CC2=C1OC(=O)C=C2C3=CC=CC=C3)OCC4=CC=C(C=C4)C(=O)OC
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
