3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 47 0 0 0 0 0 0 0999 V2000
-2.0292 1.3114 -0.2945 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2220 -2.6192 1.7774 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2542 0.7174 -0.2604 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3497 0.1578 2.8253 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9086 3.1724 -1.2993 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9782 -0.3136 0.9118 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1194 -0.6484 0.7470 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9882 -0.0941 -0.1907 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7930 -0.8883 -1.0033 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0568 -2.0344 0.8727 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2870 0.2043 1.5872 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7239 -2.2769 -0.8709 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8567 -2.8471 0.0658 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7028 1.1329 0.9375 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6762 -0.2433 -1.9599 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0535 2.3042 1.5064 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7093 1.0884 -2.0519 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8666 1.9507 -1.2028 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0761 3.2183 0.8777 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4757 2.8502 2.7871 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2258 -4.0442 1.8349 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4066 -0.0070 -0.1218 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1394 -0.5231 -1.8699 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8591 -0.3545 -1.4923 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6207 -0.8746 -3.2499 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2460 -0.3393 -0.8631 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3385 -2.9261 -1.4897 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8604 -3.9309 0.1084 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3046 -0.8585 -2.5943 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3659 1.5770 -2.7635 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6300 4.1967 0.6692 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9199 3.3610 1.5611 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4781 2.8425 -0.0672 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0852 2.5405 3.6416 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5620 2.5456 2.9485 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4593 3.9459 2.7650 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4946 -4.3362 2.6062 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1203 -4.4877 0.8950 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2002 -4.4339 2.1486 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0742 -0.4545 -2.2385 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7821 -1.0185 -3.9391 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1988 -1.8039 -3.2273 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2515 -0.0757 -3.6523 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4201 -1.2690 -0.3121 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0506 0.4753 -0.1593 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1825 -0.0724 -1.3667 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 18 1 0 0 0 0
2 10 1 0 0 0 0
2 21 1 0 0 0 0
3 14 1 0 0 0 0
3 22 1 0 0 0 0
4 11 2 0 0 0 0
5 18 2 0 0 0 0
6 22 2 0 0 0 0
7 8 1 0 0 0 0
7 10 2 0 0 0 0
7 11 1 0 0 0 0
8 9 2 0 0 0 0
9 12 1 0 0 0 0
9 15 1 0 0 0 0
10 13 1 0 0 0 0
11 14 1 0 0 0 0
12 13 2 0 0 0 0
12 27 1 0 0 0 0
13 28 1 0 0 0 0
14 16 2 0 0 0 0
15 17 2 0 0 0 0
15 29 1 0 0 0 0
16 19 1 0 0 0 0
16 20 1 0 0 0 0
17 18 1 0 0 0 0
17 30 1 0 0 0 0
19 31 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
22 24 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
23 26 1 0 0 0 0
24 40 1 0 0 0 0
25 41 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[1-(7-methoxy-2-oxochromen-8-yl)-3-methyl-1-oxobut-2-en-2-yl] 3-methylbut-2-enoate
4.2 InChl
InChI=1S/C20H20O6/c1-11(2)10-16(22)26-19(12(3)4)18(23)17-14(24-5)8-6-13-7-9-15(21)25-20(13)17/h6-10H,1-5H3
4.3 InChlKey
VALIYXXMXXVKDP-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CC(=O)OC(=C(C)C)C(=O)C1=C(C=CC2=C1OC(=O)C=C2)OC)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
