3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
89 90 0 0 0 0 0 0 0999 V2000
8.7310 2.3639 -0.2630 Si 0 0 0 0 0 0 0 0 0 0 0 0
-8.7543 2.3524 0.2657 Si 0 0 0 0 0 0 0 0 0 0 0 0
8.3960 0.7349 -0.4495 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4005 0.7265 0.4436 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5289 -1.9201 0.3636 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4928 -1.9240 -0.3895 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3080 -4.0077 -0.0893 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3652 -3.9347 0.0642 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5572 2.6551 0.0756 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5808 2.6232 -0.0872 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8326 4.1651 0.2503 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9843 1.9196 1.3655 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4075 2.1278 -1.1013 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8736 4.1309 -0.2536 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9872 1.8919 -1.3861 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4349 2.0769 1.0783 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7230 3.1157 1.1346 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2897 3.2901 -1.8471 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7433 3.1270 -1.1174 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3389 3.2726 1.8604 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2684 -0.0265 -0.3833 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2629 -0.0202 0.3822 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3348 -1.3587 0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3089 -1.3501 -0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0397 0.5369 -0.7278 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0445 0.5560 0.7418 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1725 -2.1274 0.0883 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1366 -2.1038 -0.0946 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8775 -0.2319 -0.6645 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8722 -0.1977 0.6834 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9440 -1.5641 -0.2563 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9183 -1.5277 0.2652 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7161 -2.3768 -0.1886 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6800 -2.3243 0.2028 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9242 -1.8262 1.7310 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8769 -1.8251 -1.7597 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4727 -1.8718 -0.1184 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4436 -1.8075 0.1473 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2282 -2.6283 -0.0484 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2639 -2.7148 0.0749 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0432 -1.9970 0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8979 4.3397 0.4461 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2815 4.5929 1.0955 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5772 4.7420 -0.6457 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0500 2.0794 1.5687 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4322 2.2739 2.2440 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8290 0.8369 1.2876 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4765 2.2675 -0.9000 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1872 2.6531 -2.0380 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2478 1.0564 -1.2734 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9392 4.2937 -0.4577 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3205 4.5717 -1.0908 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6334 4.7045 0.6487 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0530 2.0398 -1.5978 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4318 2.2593 -2.2571 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8191 0.8106 -1.3145 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5038 2.2046 0.8683 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2296 2.5981 2.0206 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2633 1.0063 1.2442 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9438 2.6173 2.0829 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9392 4.1818 1.2469 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6515 3.0137 0.9407 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8298 2.8728 -2.7017 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2192 3.2179 -2.0562 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5399 4.3512 -1.7633 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6724 3.0370 -0.9146 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9719 4.1910 -1.2239 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9494 2.6327 -2.0712 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6015 4.3311 1.7818 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2694 3.2122 2.0786 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8813 2.8424 2.7070 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9479 1.5630 -1.0662 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9684 1.5809 1.0873 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2355 -3.1652 0.4084 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1839 -3.1399 -0.4227 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9499 0.2436 -0.9687 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9508 0.2854 0.9947 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8653 -3.4540 -0.1916 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8246 -3.4021 0.1906 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9344 -2.2338 1.8246 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2490 -2.4134 2.3613 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9348 -0.7836 2.0640 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8977 -0.7804 -2.0853 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1888 -2.3992 -2.3881 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8811 -2.2446 -1.8654 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3299 -0.7940 -0.0842 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2534 -0.7410 0.1308 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0054 -0.9106 0.0358 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4196 -4.3936 -0.0431 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 35 1 0 0 0 0
6 24 1 0 0 0 0
6 36 1 0 0 0 0
7 39 1 0 0 0 0
7 89 1 0 0 0 0
8 40 2 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 37 2 0 0 0 0
33 78 1 0 0 0 0
34 38 2 0 0 0 0
34 79 1 0 0 0 0
35 80 1 0 0 0 0
35 81 1 0 0 0 0
35 82 1 0 0 0 0
36 83 1 0 0 0 0
36 84 1 0 0 0 0
36 85 1 0 0 0 0
37 39 1 0 0 0 0
37 86 1 0 0 0 0
38 40 1 0 0 0 0
38 87 1 0 0 0 0
39 41 2 0 0 0 0
40 41 1 0 0 0 0
41 88 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1E,4Z,6E)-1,7-bis[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-5-hydroxyhepta-1,4,6-trien-3-one
4.2 InChl
InChI=1S/C33H48O6Si2/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/h13-23,34H,1-12H3/b17-13+,18-14+,26-23-
4.3 InChlKey
YTANFSVGWHEWKY-MVRVVBEHSA-N
4.4 Canonical SMILES
CC(C)(C)[Si](C)(C)OC1=C(C=C(C=C1)C=CC(=CC(=O)C=CC2=CC(=C(C=C2)O[Si](C)(C)C(C)(C)C)OC)O)OC
4.5 lsomeric SMILES
CC(C)(C)[Si](C)(C)OC1=C(C=C(C=C1)/C=C/C(=C/C(=O)/C=C/C2=CC(=C(C=C2)O[Si](C)(C)C(C)(C)C)OC)/O)OC
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
