3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
93 94 0 1 0 0 0 0 0999 V2000
2.3633 -2.9567 -1.0315 Si 0 0 0 0 0 0 0 0 0 0 0 0
3.4265 3.5620 -0.3837 Si 0 0 0 0 0 0 0 0 0 0 0 0
0.9835 -3.3287 -0.1606 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3629 2.3635 0.0989 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8968 -4.4167 1.5739 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2357 0.6885 2.0100 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9627 -0.4477 0.1084 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1240 3.6288 -0.1622 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7971 -4.0766 -0.5580 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1769 3.2027 0.2004 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4382 -5.5513 -0.8453 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1162 -3.9272 0.9465 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0559 -3.7039 -1.3722 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1318 4.3290 -0.2536 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2160 3.1095 1.7422 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6711 1.8639 -0.3908 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8753 -1.1662 -0.7733 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0367 -3.1966 -2.8749 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9003 5.2471 0.2630 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4627 3.6598 -2.2682 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2913 -2.8494 -0.1318 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0100 2.2788 0.2343 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2349 -3.3951 0.7385 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4442 1.4385 1.1933 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6497 -1.8036 -0.9824 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1889 3.0418 -0.5960 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5369 -2.8950 0.7582 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9427 1.3613 1.3217 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9518 -1.3036 -0.9629 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1979 2.9643 -0.4677 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8953 -1.8494 -0.0926 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7637 2.1240 0.4912 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2706 -1.3214 -0.0711 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2283 2.0421 0.6276 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3098 1.4688 -1.2109 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2451 -0.0626 -1.0604 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6083 2.2957 -0.1153 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8404 -0.6126 -1.0603 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1218 2.4008 -0.3082 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3996 -4.0620 2.8628 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5781 -0.1443 2.9630 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2583 -6.2152 -0.5462 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2534 -5.7313 -1.9108 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5457 -5.8700 -0.2929 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9419 -4.5882 1.2362 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4169 -2.9044 1.2032 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2554 -4.1887 1.5742 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8948 -4.3563 -1.0998 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3824 -2.6745 -1.1849 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9039 -3.8185 -2.4513 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1549 4.1230 0.0848 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8518 5.3039 0.1616 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1732 4.4261 -1.3443 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2306 2.8838 2.0921 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9125 4.0491 2.2188 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5587 2.3166 2.1199 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6857 1.6372 -0.0414 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7066 1.8824 -1.4862 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0318 1.0253 -0.0902 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0764 -0.9704 0.2838 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7785 -0.9321 -1.3436 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0938 -0.4773 -1.1022 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6990 -4.2172 -3.0763 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2662 -2.5096 -3.2337 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9418 -3.0102 -3.4594 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8690 5.2499 1.3563 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5925 6.0279 -0.0640 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9049 5.5121 -0.1044 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7340 2.6921 -2.6997 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4834 3.9427 -2.6629 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1853 4.4065 -2.6085 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0423 -1.3377 -1.6729 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5887 3.7007 -1.3586 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2653 -3.3289 1.4398 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4345 0.7234 2.0491 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1793 -0.4760 -1.6282 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7978 3.5881 -1.1236 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8366 -1.5420 0.8302 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5897 1.6435 1.5731 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3688 1.7630 -1.2217 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9187 1.7579 -2.1961 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7701 -0.5142 -1.9110 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8625 1.8916 0.8712 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2956 -0.4115 -1.9792 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8020 2.7854 -1.2725 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5484 -3.5226 2.7718 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1295 -3.4519 3.4045 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2246 -4.9819 3.4274 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0150 0.4464 3.6935 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0403 -0.9051 2.4768 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3578 -0.6772 3.5172 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8744 -0.1223 0.0164 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7340 4.1233 0.5792 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 9 1 0 0 0 0
1 17 1 0 0 0 0
1 18 1 0 0 0 0
2 4 1 0 0 0 0
2 10 1 0 0 0 0
2 19 1 0 0 0 0
2 20 1 0 0 0 0
3 21 1 0 0 0 0
4 22 1 0 0 0 0
5 23 1 0 0 0 0
5 40 1 0 0 0 0
6 24 1 0 0 0 0
6 41 1 0 0 0 0
7 36 1 0 0 0 0
7 92 1 0 0 0 0
8 37 1 0 0 0 0
8 93 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
10 14 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
11 42 1 0 0 0 0
11 43 1 0 0 0 0
11 44 1 0 0 0 0
12 45 1 0 0 0 0
12 46 1 0 0 0 0
12 47 1 0 0 0 0
13 48 1 0 0 0 0
13 49 1 0 0 0 0
13 50 1 0 0 0 0
14 51 1 0 0 0 0
14 52 1 0 0 0 0
14 53 1 0 0 0 0
15 54 1 0 0 0 0
15 55 1 0 0 0 0
15 56 1 0 0 0 0
16 57 1 0 0 0 0
16 58 1 0 0 0 0
16 59 1 0 0 0 0
17 60 1 0 0 0 0
17 61 1 0 0 0 0
17 62 1 0 0 0 0
18 63 1 0 0 0 0
18 64 1 0 0 0 0
18 65 1 0 0 0 0
19 66 1 0 0 0 0
19 67 1 0 0 0 0
19 68 1 0 0 0 0
20 69 1 0 0 0 0
20 70 1 0 0 0 0
20 71 1 0 0 0 0
21 23 2 0 0 0 0
21 25 1 0 0 0 0
22 24 2 0 0 0 0
22 26 1 0 0 0 0
23 27 1 0 0 0 0
24 28 1 0 0 0 0
25 29 2 0 0 0 0
25 72 1 0 0 0 0
26 30 2 0 0 0 0
26 73 1 0 0 0 0
27 31 2 0 0 0 0
27 74 1 0 0 0 0
28 32 2 0 0 0 0
28 75 1 0 0 0 0
29 31 1 0 0 0 0
29 76 1 0 0 0 0
30 32 1 0 0 0 0
30 77 1 0 0 0 0
31 33 1 0 0 0 0
32 34 1 0 0 0 0
33 38 2 0 0 0 0
33 78 1 0 0 0 0
34 39 2 0 0 0 0
34 79 1 0 0 0 0
35 36 1 0 0 0 0
35 37 1 0 0 0 0
35 80 1 0 0 0 0
35 81 1 0 0 0 0
36 38 1 0 0 0 0
36 82 1 0 0 0 0
37 39 1 0 0 0 0
37 83 1 0 0 0 0
38 84 1 0 0 0 0
39 85 1 0 0 0 0
40 86 1 0 0 0 0
40 87 1 0 0 0 0
40 88 1 0 0 0 0
41 89 1 0 0 0 0
41 90 1 0 0 0 0
41 91 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1E,6E)-1,7-bis[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]hepta-1,6-diene-3,5-diol
4.2 InChl
InChI=1S/C33H52O6Si2/c1-32(2,3)40(9,10)38-28-19-15-24(21-30(28)36-7)13-17-26(34)23-27(35)18-14-25-16-20-29(31(22-25)37-8)39-41(11,12)33(4,5)6/h13-22,26-27,34-35H,23H2,1-12H3/b17-13+,18-14+
4.3 InChlKey
UXOOAVJYBUPJAX-HBKJEHTGSA-N
4.4 Canonical SMILES
CC(C)(C)[Si](C)(C)OC1=C(C=C(C=C1)C=CC(CC(C=CC2=CC(=C(C=C2)O[Si](C)(C)C(C)(C)C)OC)O)O)OC
4.5 lsomeric SMILES
CC([Si](OC1=C(C=C(C=C1)/C=C/C(O)CC(O)/C=C/C2=CC(=C(C=C2)O[Si](C(C)(C)C)(C)C)OC)OC)(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
