3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
74 76 0 1 0 0 0 0 0999 V2000
1.2135 0.7108 1.1522 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8438 -0.4273 -3.2016 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3814 1.7062 -2.7503 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4125 3.4731 2.3084 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8876 2.7434 0.8188 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7429 -0.3397 0.9402 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1036 -4.8092 -0.2497 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4863 -5.2111 0.2739 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1222 -4.4247 0.8624 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3110 -0.4454 -0.3812 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1881 -4.0935 1.0539 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2952 -4.0629 0.4031 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0461 0.1344 -1.0109 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0252 -1.6586 0.4821 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4712 -2.8924 0.1989 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1441 0.6072 0.3412 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3495 -2.8424 -0.5175 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0528 0.6877 -0.2028 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8851 0.1106 -2.3963 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1013 1.2171 -0.7801 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4789 0.4305 1.6838 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5715 1.7469 -0.3399 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7829 -2.4748 -0.8697 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7310 0.6399 -2.9735 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2622 1.1932 -2.1654 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2413 1.3935 2.3450 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3339 2.7098 0.3213 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1411 1.7953 0.0636 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6688 2.5331 1.6637 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5162 1.1954 0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3483 3.0848 -3.1133 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4950 1.6783 0.7973 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8699 1.1495 0.8350 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3525 0.3857 -0.2276 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6886 1.4123 1.9334 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6538 -0.1154 -0.1919 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9899 0.9113 1.9692 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4725 0.1474 0.9065 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2080 -3.9866 -0.9651 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6874 -5.6549 -0.8108 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1107 -5.5203 -0.5737 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3858 -6.0877 0.9254 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5105 -3.5699 1.4268 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0485 -5.2586 1.5716 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9771 -0.7906 -1.1846 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6230 -3.8279 1.9536 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1511 -4.4798 1.4113 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7387 -4.9268 -0.1070 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9085 -3.8720 1.2925 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3952 -1.5349 1.3603 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0915 -3.0515 -0.6795 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8639 -1.9866 -0.0356 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8059 -3.0464 -1.4461 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1777 -0.4332 2.2664 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3282 1.8975 -1.3881 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3128 -3.3318 -1.2983 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7978 -1.6725 -1.6124 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3307 -2.1429 0.0174 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5987 0.6236 -4.0526 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4960 1.2448 3.3910 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6655 3.5946 -0.2152 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4422 1.1090 1.5858 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5579 -0.3547 -4.1284 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6534 0.3602 -0.6531 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3221 3.3513 -3.5333 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5798 3.2612 -3.8725 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1616 3.7144 -2.2377 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5495 3.1897 3.2287 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2986 2.5063 1.4741 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7600 0.1746 -1.1127 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3287 2.0048 2.7711 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0262 -0.7056 -1.0248 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6177 1.1231 2.8305 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1649 -0.0617 1.7713 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 62 1 0 0 0 0
2 19 1 0 0 0 0
2 63 1 0 0 0 0
3 25 1 0 0 0 0
3 31 1 0 0 0 0
4 29 1 0 0 0 0
4 68 1 0 0 0 0
5 28 2 0 0 0 0
6 38 1 0 0 0 0
6 74 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 39 1 0 0 0 0
7 40 1 0 0 0 0
8 11 1 0 0 0 0
8 41 1 0 0 0 0
8 42 1 0 0 0 0
9 12 1 0 0 0 0
9 43 1 0 0 0 0
9 44 1 0 0 0 0
10 13 1 0 0 0 0
10 14 1 0 0 0 0
10 16 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 15 2 0 0 0 0
14 50 1 0 0 0 0
15 51 1 0 0 0 0
16 21 2 0 0 0 0
16 22 1 0 0 0 0
17 23 1 0 0 0 0
17 52 1 0 0 0 0
17 53 1 0 0 0 0
18 20 1 0 0 0 0
19 24 2 0 0 0 0
20 25 2 0 0 0 0
20 28 1 0 0 0 0
21 26 1 0 0 0 0
21 54 1 0 0 0 0
22 27 2 0 0 0 0
22 55 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
24 25 1 0 0 0 0
24 59 1 0 0 0 0
26 29 2 0 0 0 0
26 60 1 0 0 0 0
27 29 1 0 0 0 0
27 61 1 0 0 0 0
28 30 1 0 0 0 0
30 32 2 0 0 0 0
30 64 1 0 0 0 0
31 65 1 0 0 0 0
31 66 1 0 0 0 0
31 67 1 0 0 0 0
32 33 1 0 0 0 0
32 69 1 0 0 0 0
33 34 2 0 0 0 0
33 35 1 0 0 0 0
34 36 1 0 0 0 0
34 70 1 0 0 0 0
35 37 2 0 0 0 0
35 71 1 0 0 0 0
36 38 2 0 0 0 0
36 72 1 0 0 0 0
37 38 1 0 0 0 0
37 73 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-1-[2,4-dihydroxy-3-[(E)-1-(4-hydroxyphenyl)dec-2-enyl]-6-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
4.2 InChl
InChI=1S/C32H36O6/c1-3-4-5-6-7-8-9-10-26(23-14-18-25(34)19-15-23)30-28(36)21-29(38-2)31(32(30)37)27(35)20-13-22-11-16-24(33)17-12-22/h9-21,26,33-34,36-37H,3-8H2,1-2H3/b10-9+,20-13+
4.3 InChlKey
FKJLOLGRGDUOPS-RUWBGJHDSA-N
4.4 Canonical SMILES
CCCCCCCC=CC(C1=CC=C(C=C1)O)C2=C(C(=C(C=C2O)OC)C(=O)C=CC3=CC=C(C=C3)O)O
4.5 lsomeric SMILES
CCCCCCC/C=C/C(C1=CC=C(C=C1)O)C2=C(C(=C(C=C2O)OC)C(=O)/C=C/C3=CC=C(C=C3)O)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
