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
-4.5206 -0.0143 1.0440 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1823 -2.9713 -0.1665 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8283 0.7194 1.2791 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9289 1.3233 1.0417 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9661 -1.2697 2.1401 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0744 -4.7569 -0.8376 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1388 0.6699 -0.0737 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9291 2.3631 0.9252 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2173 -1.4369 -0.1138 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0776 -0.8329 0.2574 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4818 -0.7284 -0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2317 -1.6178 0.2165 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1638 0.6144 -1.2717 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8986 -0.1003 -1.2380 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9482 0.6405 -0.1255 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2221 0.5026 0.6612 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2197 -2.7329 -0.4680 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3135 -0.7074 1.1065 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4912 -1.1161 0.5529 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6111 0.2118 0.9464 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4779 1.0199 1.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1713 1.3070 -0.0874 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6182 1.2760 -2.4151 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0132 -3.5770 -0.5099 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6180 1.9641 -1.2316 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8433 1.9489 -2.3934 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9672 0.1579 0.6274 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7021 2.3908 1.9618 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0388 1.2113 0.5275 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2495 1.5573 -0.2395 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3603 0.8162 -0.9064 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8932 1.1678 -2.0818 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3022 -0.1061 -2.1463 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6374 1.1662 0.7185 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1430 -3.2334 -0.7512 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3424 -1.7897 0.5222 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5616 2.0588 1.3097 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0302 1.2762 -3.3296 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5688 2.4902 -1.2281 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1941 2.4621 -3.2843 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7348 -0.1514 -0.3990 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3465 -0.6777 1.2245 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3739 2.2568 2.8139 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9210 3.3545 1.4909 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6693 2.3748 2.3237 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5891 1.9009 0.7444 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9359 2.4249 -0.8320 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7553 -0.0581 -0.3957 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7014 0.5878 -2.5137 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5369 2.0322 -2.6309 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 18 1 0 0 0 0
2 12 1 0 0 0 0
2 24 1 0 0 0 0
3 20 1 0 0 0 0
3 27 1 0 0 0 0
4 22 1 0 0 0 0
4 28 1 0 0 0 0
5 18 2 0 0 0 0
6 24 2 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 29 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 17 2 0 0 0 0
10 12 2 0 0 0 0
10 16 1 0 0 0 0
11 14 2 0 0 0 0
11 18 1 0 0 0 0
12 19 1 0 0 0 0
13 14 1 0 0 0 0
13 15 2 0 0 0 0
13 23 1 0 0 0 0
14 33 1 0 0 0 0
15 22 1 0 0 0 0
16 21 2 0 0 0 0
16 34 1 0 0 0 0
17 24 1 0 0 0 0
17 35 1 0 0 0 0
19 20 2 0 0 0 0
19 36 1 0 0 0 0
20 21 1 0 0 0 0
21 37 1 0 0 0 0
22 25 2 0 0 0 0
23 26 2 0 0 0 0
23 38 1 0 0 0 0
25 26 1 0 0 0 0
25 39 1 0 0 0 0
26 40 1 0 0 0 0
27 29 1 0 0 0 0
27 41 1 0 0 0 0
27 42 1 0 0 0 0
28 43 1 0 0 0 0
28 44 1 0 0 0 0
28 45 1 0 0 0 0
30 31 1 0 0 0 0
30 46 1 0 0 0 0
30 47 1 0 0 0 0
31 32 2 0 0 0 0
31 48 1 0 0 0 0
32 49 1 0 0 0 0
32 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
prop-2-enyl 2-[4-(8-methoxy-2-oxochromen-3-yl)-2-oxochromen-7-yl]oxyacetate
4.2 InChl
InChI=1S/C24H18O8/c1-3-9-29-22(26)13-30-15-7-8-16-17(12-21(25)31-20(16)11-15)18-10-14-5-4-6-19(28-2)23(14)32-24(18)27/h3-8,10-12H,1,9,13H2,2H3
4.3 InChlKey
DPIMHHOKIRLCFQ-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=CC2=C1OC(=O)C(=C2)C3=CC(=O)OC4=C3C=CC(=C4)OCC(=O)OCC=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
