3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 54 0 1 0 0 0 0 0999 V2000
3.1655 2.3546 -0.2966 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0802 -2.2425 -1.3319 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4575 -0.9370 0.7977 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4825 -0.9468 -2.4252 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0268 -1.9038 1.5144 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5980 3.9350 -0.8201 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1562 2.1202 0.2194 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0399 -0.5476 -0.0738 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0667 0.4630 -0.1537 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3827 0.0870 0.3089 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4538 0.0520 0.1018 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4617 1.0141 0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8145 1.7448 -0.4544 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8046 0.7081 0.2500 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1604 -1.2348 -1.4239 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8306 -1.2588 0.4236 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3811 -0.9145 0.8778 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1581 -0.5989 0.5681 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1729 -1.5810 0.6548 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8666 2.7714 -0.5424 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8380 -0.6764 0.6584 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8542 1.7671 0.1550 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3220 0.6266 0.5401 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7158 -1.7570 0.5716 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6837 0.8489 0.3350 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0775 -1.5347 0.3667 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5615 -0.2318 0.2480 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2830 -3.0043 -2.5264 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7255 -2.3011 1.1174 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2038 3.1781 0.3179 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2022 -1.3053 0.6773 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2521 0.8440 1.0928 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8315 0.5584 -0.5744 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1832 2.1091 -0.6738 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1111 -2.0689 0.4903 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3716 -2.6202 0.8941 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6997 2.5196 0.9356 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8704 1.3788 0.2715 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8126 2.2559 -0.8245 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6125 1.4401 0.6358 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3556 -2.7789 0.6563 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7608 -2.3760 0.2979 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6232 -0.0650 0.0880 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0373 -3.7677 -2.3180 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3533 -3.4998 -2.8218 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6500 -2.3582 -3.3295 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2485 -2.5968 2.0581 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4657 -2.9688 0.2889 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8064 -2.3895 1.2687 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7524 4.1180 0.1973 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4665 3.1340 -0.4911 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7357 3.2077 1.3077 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 20 1 0 0 0 0
2 15 1 0 0 0 0
2 28 1 0 0 0 0
3 18 1 0 0 0 0
3 29 1 0 0 0 0
4 15 2 0 0 0 0
5 17 2 0 0 0 0
6 20 2 0 0 0 0
7 25 1 0 0 0 0
7 30 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 15 1 0 0 0 0
8 31 1 0 0 0 0
9 11 1 0 0 0 0
9 13 2 0 0 0 0
10 17 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 12 2 0 0 0 0
11 16 1 0 0 0 0
12 14 1 0 0 0 0
13 20 1 0 0 0 0
13 34 1 0 0 0 0
14 18 2 0 0 0 0
14 22 1 0 0 0 0
16 19 2 0 0 0 0
16 35 1 0 0 0 0
17 21 1 0 0 0 0
18 19 1 0 0 0 0
19 36 1 0 0 0 0
21 23 2 0 0 0 0
21 24 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
23 25 1 0 0 0 0
23 40 1 0 0 0 0
24 26 2 0 0 0 0
24 41 1 0 0 0 0
25 27 2 0 0 0 0
26 27 1 0 0 0 0
26 42 1 0 0 0 0
27 43 1 0 0 0 0
28 44 1 0 0 0 0
28 45 1 0 0 0 0
28 46 1 0 0 0 0
29 47 1 0 0 0 0
29 48 1 0 0 0 0
29 49 1 0 0 0 0
30 50 1 0 0 0 0
30 51 1 0 0 0 0
30 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (2R)-2-(7-methoxy-8-methyl-2-oxochromen-4-yl)-4-(3-methoxyphenyl)-4-oxobutanoate
4.2 InChl
InChI=1S/C23H22O7/c1-13-20(28-3)9-8-16-17(12-21(25)30-22(13)16)18(23(26)29-4)11-19(24)14-6-5-7-15(10-14)27-2/h5-10,12,18H,11H2,1-4H3/t18-/m1/s1
4.3 InChlKey
FXKAJPRBMZUXJZ-GOSISDBHSA-N
4.4 Canonical SMILES
CC1=C(C=CC2=C1OC(=O)C=C2[C@@H](CC(=O)C3=CC(=CC=C3)OC)C(=O)OC)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
