3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 62 0 0 0 0 0 0 0999 V2000
1.7149 0.7624 -0.0890 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5314 0.0964 2.1375 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0434 3.3877 -1.2910 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4078 -1.2937 2.7155 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6490 1.3978 -0.7917 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7367 -1.1387 -0.4740 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2959 1.7354 0.4329 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7396 2.1080 0.5966 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3939 0.3899 1.0574 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7392 0.7274 1.2212 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6380 0.4728 0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5330 -0.2744 -0.9033 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3897 1.0530 0.1145 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6411 1.3045 -0.2984 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5129 2.4003 -0.5119 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0587 -1.7012 -1.2095 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1695 2.0600 -0.6725 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2208 -0.6690 1.8724 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2998 -0.2295 0.6835 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9542 0.2658 1.5222 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6497 -0.9423 1.6171 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7254 -0.4648 0.3788 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7475 -1.7279 -1.9454 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5933 -2.3094 -1.5683 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5301 0.5860 -0.0682 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2756 -1.7392 0.5369 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8769 0.3640 -0.3552 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6224 -1.9612 0.2498 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4230 -0.9097 -0.1962 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3148 -2.2967 -2.3567 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5120 -3.0634 -0.2674 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7123 1.6096 -2.2008 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8959 3.1724 0.3798 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0104 2.0531 1.6542 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6066 0.2921 -1.8416 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5535 -0.3074 -0.5014 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4707 1.4375 -1.3664 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8053 -2.1737 -1.8609 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0538 -2.2971 -0.2936 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4386 2.5788 -1.4093 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8458 0.8405 1.7939 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1549 0.5245 2.2155 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1703 -0.7927 1.7074 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1121 -1.7086 2.2282 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7544 -1.2084 -2.9032 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0399 -0.6013 2.5962 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1258 1.5885 -0.1902 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6807 -2.5890 0.8609 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0015 3.2715 -1.3851 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0411 -2.9566 0.3708 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5221 -1.7955 -1.7918 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4339 -1.7662 -3.3071 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9945 -3.3190 -2.5815 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2016 -2.7004 0.4978 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5114 -2.9556 0.1679 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6916 -4.1299 -0.4361 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1499 -0.2966 -0.7311 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7239 1.8709 -2.5918 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0942 0.7199 -2.7112 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3950 2.4421 -2.3916 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 19 1 0 0 0 0
2 10 1 0 0 0 0
2 46 1 0 0 0 0
3 15 1 0 0 0 0
3 49 1 0 0 0 0
4 18 2 0 0 0 0
5 27 1 0 0 0 0
5 32 1 0 0 0 0
6 29 1 0 0 0 0
6 57 1 0 0 0 0
7 8 1 0 0 0 0
7 10 2 0 0 0 0
7 15 1 0 0 0 0
8 14 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 10 1 0 0 0 0
9 13 2 0 0 0 0
9 18 1 0 0 0 0
11 12 1 0 0 0 0
11 14 2 0 0 0 0
11 20 1 0 0 0 0
12 16 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 17 1 0 0 0 0
14 37 1 0 0 0 0
15 17 2 0 0 0 0
16 23 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 40 1 0 0 0 0
18 21 1 0 0 0 0
19 21 2 0 0 0 0
19 22 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
21 44 1 0 0 0 0
22 25 2 0 0 0 0
22 26 1 0 0 0 0
23 24 2 0 0 0 0
23 45 1 0 0 0 0
24 30 1 0 0 0 0
24 31 1 0 0 0 0
25 27 1 0 0 0 0
25 47 1 0 0 0 0
26 28 2 0 0 0 0
26 48 1 0 0 0 0
27 29 2 0 0 0 0
28 29 1 0 0 0 0
28 50 1 0 0 0 0
30 51 1 0 0 0 0
30 52 1 0 0 0 0
30 53 1 0 0 0 0
31 54 1 0 0 0 0
31 55 1 0 0 0 0
31 56 1 0 0 0 0
32 58 1 0 0 0 0
32 59 1 0 0 0 0
32 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
4.2 InChl
InChI=1S/C26H28O6/c1-15(2)6-5-7-16(3)8-10-18-20(28)13-24-25(26(18)30)21(29)14-22(32-24)17-9-11-19(27)23(12-17)31-4/h6,8-9,11-14,27-28,30H,5,7,10H2,1-4H3/b16-8+
4.3 InChlKey
MWGFICMOCSIQMV-LZYBPNLTSA-N
4.4 Canonical SMILES
CC(=CCCC(=CCC1=C(C2=C(C=C1O)OC(=CC2=O)C3=CC(=C(C=C3)O)OC)O)C)C
4.5 lsomeric SMILES
CC(=CCC/C(=C/CC1=C(C2=C(C=C1O)OC(=CC2=O)C3=CC(=C(C=C3)O)OC)O)/C)C
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
