3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
77 80 0 1 0 0 0 0 0999 V2000
-0.0887 -4.2259 2.8268 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2580 1.3433 2.1858 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7972 -0.1880 -2.0795 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3099 3.4040 -1.8459 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3942 0.4386 -0.0931 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0934 4.3743 1.3824 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3133 -0.0190 -3.5227 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4455 -0.1462 1.8715 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8884 -0.4626 0.7469 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0497 -4.4118 1.4189 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8817 -3.4360 0.6826 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5126 -4.1847 1.0132 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0208 0.5857 0.0531 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4482 -1.8812 0.4364 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8566 -3.5844 -0.8449 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3780 -0.2189 0.5201 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9525 -2.7766 1.3069 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2520 1.4320 0.8240 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0349 0.6519 -1.3244 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7806 -2.6312 -1.5603 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4605 2.3886 0.1881 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1416 -1.2349 -0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9068 1.0085 0.8539 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2433 1.6084 -1.9602 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4562 2.4768 -1.2040 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0873 -3.0155 -1.8196 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3075 -1.3867 -1.9474 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5027 -1.0122 -0.2198 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2681 1.2312 0.6457 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0660 0.2208 0.1088 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3636 3.2973 0.9776 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9415 -2.1339 -2.4821 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1618 -0.5052 -2.6098 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4787 -0.8788 -2.8772 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7663 2.8820 1.3131 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2880 4.6730 -2.1010 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2538 1.7136 0.8705 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6189 1.2250 1.1332 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6028 2.1270 1.5037 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8913 -0.1274 1.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8948 1.6639 1.7530 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1834 -0.5903 1.2542 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1851 0.3053 1.6281 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7783 -0.3577 1.8357 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2306 -5.4469 1.1926 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6706 -2.3987 0.9732 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9068 -3.6082 1.0396 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1501 -4.8519 1.6070 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6806 -4.4446 -0.0368 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5030 -2.2050 -0.6021 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1176 -4.6156 -1.1167 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1548 -3.4281 -1.2362 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8825 -2.4732 2.3503 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7597 -2.2114 -0.2841 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3017 1.8008 1.2831 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2337 1.6810 -3.0450 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0202 -4.3891 3.0533 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4576 -3.9896 -1.5132 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2846 -1.0919 -1.7424 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1143 -1.8071 -0.6383 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7016 2.1929 0.9061 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7031 2.0339 2.5816 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6622 0.0192 -3.0201 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9658 -2.4363 -2.6829 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7964 0.4716 -2.9143 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3219 3.5810 1.9266 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1040 4.5675 -2.8230 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6630 5.1283 -1.1798 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4738 5.3299 -2.5297 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7915 -0.3654 -0.4697 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6551 1.0309 0.2763 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1848 -0.4397 -3.6207 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4272 3.1944 1.5923 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1198 -0.8386 0.7258 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6679 2.3721 2.0391 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4024 -1.6502 1.1568 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0084 0.6079 2.1179 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 57 1 0 0 0 0
2 18 1 0 0 0 0
2 62 1 0 0 0 0
3 19 1 0 0 0 0
3 63 1 0 0 0 0
4 25 1 0 0 0 0
4 36 1 0 0 0 0
5 30 1 0 0 0 0
5 70 1 0 0 0 0
6 31 2 0 0 0 0
7 34 1 0 0 0 0
7 72 1 0 0 0 0
8 43 1 0 0 0 0
8 77 1 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
9 16 1 0 0 0 0
9 44 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 45 1 0 0 0 0
11 15 1 0 0 0 0
11 46 1 0 0 0 0
11 47 1 0 0 0 0
12 17 1 0 0 0 0
12 48 1 0 0 0 0
12 49 1 0 0 0 0
13 18 2 0 0 0 0
13 19 1 0 0 0 0
14 17 2 0 0 0 0
14 50 1 0 0 0 0
15 20 1 0 0 0 0
15 51 1 0 0 0 0
15 52 1 0 0 0 0
16 22 2 0 0 0 0
16 23 1 0 0 0 0
17 53 1 0 0 0 0
18 21 1 0 0 0 0
19 24 2 0 0 0 0
20 26 2 0 0 0 0
20 27 1 0 0 0 0
21 25 2 0 0 0 0
21 31 1 0 0 0 0
22 28 1 0 0 0 0
22 54 1 0 0 0 0
23 29 2 0 0 0 0
23 55 1 0 0 0 0
24 25 1 0 0 0 0
24 56 1 0 0 0 0
26 32 1 0 0 0 0
26 58 1 0 0 0 0
27 33 2 0 0 0 0
27 59 1 0 0 0 0
28 30 2 0 0 0 0
28 60 1 0 0 0 0
29 30 1 0 0 0 0
29 61 1 0 0 0 0
31 35 1 0 0 0 0
32 34 2 0 0 0 0
32 64 1 0 0 0 0
33 34 1 0 0 0 0
33 65 1 0 0 0 0
35 37 2 0 0 0 0
35 66 1 0 0 0 0
36 67 1 0 0 0 0
36 68 1 0 0 0 0
36 69 1 0 0 0 0
37 38 1 0 0 0 0
37 71 1 0 0 0 0
38 39 2 0 0 0 0
38 40 1 0 0 0 0
39 41 1 0 0 0 0
39 73 1 0 0 0 0
40 42 2 0 0 0 0
40 74 1 0 0 0 0
41 43 2 0 0 0 0
41 75 1 0 0 0 0
42 43 1 0 0 0 0
42 76 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-1-[2,4-dihydroxy-3-[(E,1S,5S)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hept-2-enyl]-6-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
4.2 InChl
InChI=1S/C35H34O8/c1-43-32-21-31(41)33(35(42)34(32)30(40)20-10-23-8-16-27(38)17-9-23)29(24-11-18-28(39)19-12-24)4-2-3-25(36)13-5-22-6-14-26(37)15-7-22/h2,4,6-12,14-21,25,29,36-39,41-42H,3,5,13H2,1H3/b4-2+,20-10+/t25-,29+/m1/s1
4.3 InChlKey
DHYXVFFHVYUZJU-PEVIGJGQSA-N
4.4 Canonical SMILES
COC1=C(C(=C(C(=C1)O)C(C=CCC(CCC2=CC=C(C=C2)O)O)C3=CC=C(C=C3)O)O)C(=O)C=CC4=CC=C(C=C4)O
4.5 lsomeric SMILES
COC1=C(C(=C(C(=C1)O)[C@@H](/C=C/C[C@H](CCC2=CC=C(C=C2)O)O)C3=CC=C(C=C3)O)O)C(=O)/C=C/C4=CC=C(C=C4)O
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
