3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 63 0 1 0 0 0 0 0999 V2000
0.8838 -1.5656 0.3782 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0043 2.6203 1.3199 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1904 2.5545 -0.9182 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1155 -1.0662 -1.7742 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3265 -2.8041 0.2267 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.0184 0.1165 0.9419 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2532 -0.5825 0.5258 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1097 -0.2218 1.5064 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5811 -0.7338 1.3092 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9593 0.5121 0.8577 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9289 -1.8109 -0.3233 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7626 -0.9780 0.4076 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8893 -0.2021 0.3184 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9679 1.9059 0.7986 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7008 -3.1290 0.3648 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1720 0.4770 -0.2799 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9064 2.5851 0.2003 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5226 -0.0739 -0.2393 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1634 1.8708 -0.3390 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8473 -1.7188 -1.6613 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2916 -0.2680 -0.8440 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6776 -0.5267 -1.0936 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3339 1.4158 -0.2000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6659 -0.0210 -0.2929 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0943 3.9773 -0.9319 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7281 -0.6631 -0.8011 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1154 -0.4779 -0.3402 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8581 -1.5504 0.1541 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6844 0.7941 -0.4035 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1697 -1.3506 0.5848 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9961 0.9937 0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7387 -0.0786 0.5212 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3881 0.2780 -0.1466 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5056 0.4147 2.3097 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7412 -1.1029 2.0448 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5134 -1.5548 2.0341 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7643 0.1672 1.9079 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0089 -2.0319 0.2813 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6091 -3.4528 0.8821 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8915 -3.0759 1.0959 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4374 -3.9191 -0.3473 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9688 3.6677 0.1845 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0077 -0.7767 -2.1747 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6172 -2.5830 -2.2755 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5324 -0.2021 -2.1293 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7914 -1.6158 -1.1005 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6141 -0.0978 -0.7224 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2213 1.8988 0.2217 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1757 1.8033 -1.2119 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4737 1.7189 0.4029 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0841 -1.9272 -0.0359 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8401 3.5694 1.1867 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7674 0.6895 0.5212 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9941 4.3544 -1.4295 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2391 4.3198 -1.5245 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0969 4.3930 0.0815 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6114 -1.3919 -1.5993 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1243 1.6427 -0.7893 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7504 -2.1853 0.9705 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4342 1.9866 -0.0258 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9907 -3.4119 0.5945 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3815 -0.7309 1.2519 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 51 1 0 0 0 0
2 14 1 0 0 0 0
2 52 1 0 0 0 0
3 19 1 0 0 0 0
3 25 1 0 0 0 0
4 21 2 0 0 0 0
5 28 1 0 0 0 0
5 61 1 0 0 0 0
6 32 1 0 0 0 0
6 62 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 33 1 0 0 0 0
8 10 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
9 12 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 13 2 0 0 0 0
10 14 1 0 0 0 0
11 15 1 0 0 0 0
11 20 2 0 0 0 0
12 18 2 0 0 0 0
12 38 1 0 0 0 0
13 16 1 0 0 0 0
14 17 2 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 19 2 0 0 0 0
16 21 1 0 0 0 0
17 19 1 0 0 0 0
17 42 1 0 0 0 0
18 22 1 0 0 0 0
18 23 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
21 24 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
24 26 2 0 0 0 0
24 53 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
25 56 1 0 0 0 0
26 27 1 0 0 0 0
26 57 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
28 30 1 0 0 0 0
29 31 2 0 0 0 0
29 58 1 0 0 0 0
30 32 2 0 0 0 0
30 59 1 0 0 0 0
31 32 1 0 0 0 0
31 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-1-[2,4-dihydroxy-6-methoxy-3-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]phenyl]-3-(2,4-dihydroxyphenyl)prop-2-en-1-one
4.2 InChl
InChI=1S/C26H30O6/c1-15(2)6-7-18(16(3)4)12-20-23(30)14-24(32-5)25(26(20)31)21(28)11-9-17-8-10-19(27)13-22(17)29/h6,8-11,13-14,18,27,29-31H,3,7,12H2,1-2,4-5H3/b11-9+/t18-/m1/s1
4.3 InChlKey
PIAPWPAWQGDOMN-SXAWMYDMSA-N
4.4 Canonical SMILES
CC(=CCC(CC1=C(C(=C(C=C1O)OC)C(=O)C=CC2=C(C=C(C=C2)O)O)O)C(=C)C)C
4.5 lsomeric SMILES
CC(=CC[C@H](CC1=C(C(=C(C=C1O)OC)C(=O)/C=C/C2=C(C=C(C=C2)O)O)O)C(=C)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
