3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 66 0 1 0 0 0 0 0999 V2000
-1.4614 0.5913 -1.2792 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3235 -3.4247 0.5391 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8767 -1.8503 2.1162 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5732 1.5698 0.6106 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4700 2.2393 0.9102 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4606 -0.6225 -1.4426 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3968 0.0547 -1.0689 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6075 -1.2592 -1.2918 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2225 -0.0536 0.2348 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4083 -1.4104 -0.3853 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2461 0.4349 -2.2808 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9403 1.2205 0.5930 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3807 -0.4679 -0.4224 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3295 -2.4941 0.4893 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3413 -0.4984 -2.7189 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2742 -0.6092 0.4149 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2229 -2.6354 1.3266 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4992 2.2041 1.3997 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1954 -1.6930 1.2895 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0222 1.5819 -2.9441 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8014 0.3752 0.3780 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3585 3.4073 1.6803 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1547 2.2261 2.0701 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1840 -0.0881 0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8701 -2.9884 2.9755 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1971 0.7878 -0.0506 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5829 0.4342 -0.4053 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6614 1.1696 0.0864 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8075 -0.6559 -1.2458 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9645 0.8147 -0.2626 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1106 -1.0109 -1.5947 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1891 -0.2755 -1.1031 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6358 2.9261 1.3596 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7064 0.8865 -0.8967 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2921 -2.1105 -1.1942 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2446 -1.3146 -2.3277 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5798 -0.3599 1.0679 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9699 -0.8532 0.1503 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9292 1.3235 0.1486 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9335 -1.4842 -2.9625 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0909 -0.6154 -1.9307 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8609 -0.1316 -3.6108 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2175 -3.4977 1.9846 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2371 2.2676 -2.6433 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6193 1.8631 -3.8052 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8582 4.3191 1.3381 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3298 3.3528 1.1772 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5462 3.4957 2.7554 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5058 1.4003 1.7684 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2751 2.1787 3.1572 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6261 3.1528 1.8219 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9648 0.3412 -2.0705 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0992 -4.1000 1.2018 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3110 -1.1471 -0.1741 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0254 1.8390 0.1665 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7956 -2.9542 3.5600 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0427 -2.9498 3.6924 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8905 -3.9248 2.4074 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9947 -1.2419 -1.6662 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8435 1.3455 0.0865 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2795 -1.8585 -2.2533 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2970 3.7457 2.0022 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2718 2.2837 1.9784 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1826 3.3840 0.5281 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0833 -0.0096 -1.0158 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 52 1 0 0 0 0
2 14 1 0 0 0 0
2 53 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 33 1 0 0 0 0
6 32 1 0 0 0 0
6 65 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 34 1 0 0 0 0
8 10 1 0 0 0 0
8 35 1 0 0 0 0
8 36 1 0 0 0 0
9 12 1 0 0 0 0
9 37 1 0 0 0 0
9 38 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 39 1 0 0 0 0
13 16 1 0 0 0 0
14 17 2 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
15 42 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 43 1 0 0 0 0
18 22 1 0 0 0 0
18 23 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
21 24 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
24 26 2 0 0 0 0
24 54 1 0 0 0 0
25 56 1 0 0 0 0
25 57 1 0 0 0 0
25 58 1 0 0 0 0
26 27 1 0 0 0 0
26 55 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 59 1 0 0 0 0
30 32 2 0 0 0 0
30 60 1 0 0 0 0
31 32 1 0 0 0 0
31 61 1 0 0 0 0
33 62 1 0 0 0 0
33 63 1 0 0 0 0
33 64 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-[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]phenyl]-3-(4-hydroxy-2-methoxyphenyl)prop-2-en-1-one
4.2 InChl
InChI=1S/C27H32O6/c1-16(2)7-8-19(17(3)4)13-21-23(30)15-25(33-6)26(27(21)31)22(29)12-10-18-9-11-20(28)14-24(18)32-5/h7,9-12,14-15,19,28,30-31H,3,8,13H2,1-2,4-6H3/b12-10+/t19-/m0/s1
4.3 InChlKey
LZSUTCMOKIJOBI-RDELFYGPSA-N
4.4 Canonical SMILES
CC(=CC[C@@H](CC1=C(C(=C(C=C1O)OC)C(=O)/C=C/C2=C(C=C(C=C2)O)OC)O)C(=C)C)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
