3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
68 69 0 0 0 0 0 0 0999 V2000
-7.3829 -1.1883 0.6763 Si 0 0 0 0 0 0 0 0 0 0 0 0
-6.2900 -0.5530 -0.4204 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4310 1.4092 -2.1923 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5084 2.6381 0.1374 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9148 2.5258 1.8709 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2721 -3.0108 -0.6519 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5572 -1.5837 -1.3372 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1328 -1.1725 -0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1175 -1.7572 1.0263 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5621 0.2742 -0.3427 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2067 -2.0207 -1.2994 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9349 -2.9824 1.0548 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3549 -0.2407 2.2998 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0288 -0.0455 -0.3337 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5975 0.9391 -1.2226 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1660 -0.5188 0.6550 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3035 1.4505 -1.1229 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8719 -0.0076 0.7545 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4408 0.9770 -0.1344 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0738 1.5178 -0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9126 2.4155 -3.0601 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0579 0.9050 0.5945 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2947 1.5358 0.6355 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3640 0.7505 1.3689 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7328 1.4002 1.4140 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8487 0.6026 0.8242 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2646 0.3853 0.2508 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0982 1.0878 0.8145 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2220 -0.9960 0.0617 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4113 1.1012 -0.0933 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3258 -1.6615 -0.4716 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4725 -0.9456 -0.8157 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5152 0.4357 -0.6264 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0633 -3.6672 -0.2746 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1400 -1.7510 0.6289 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1359 -1.1764 1.9556 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8842 -2.7967 1.2829 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5766 0.2925 -0.7590 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5673 0.9160 0.5463 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8989 0.7369 -1.0838 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2179 -1.9945 -1.7231 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9645 -3.0739 -1.1152 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5222 -1.6505 -2.0724 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9097 -3.5761 0.1367 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9508 -3.0477 1.5263 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6603 -3.4315 1.7386 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6155 0.8094 2.1400 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0631 -0.6663 3.0162 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3613 -0.2770 2.7553 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4597 -1.2883 1.3602 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9171 2.2151 -1.7891 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2410 -0.3930 1.5499 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9171 2.4785 -0.5142 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6670 3.3327 -2.5140 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0703 2.0430 -3.6531 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7088 2.6716 -3.7670 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1458 -0.0633 1.0727 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4316 -0.2372 0.9000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0449 0.6071 2.4079 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5810 -0.3555 0.3963 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3080 2.0691 1.2334 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3315 -1.5316 0.3641 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4618 2.1784 0.0461 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4020 1.0057 -0.8903 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2549 -0.9294 -1.5140 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1948 -4.7320 -0.4941 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2120 -3.3249 -0.8733 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8791 -3.5878 0.8023 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 8 1 0 0 0 0
1 12 1 0 0 0 0
1 13 1 0 0 0 0
2 14 1 0 0 0 0
3 15 1 0 0 0 0
3 21 1 0 0 0 0
4 23 2 0 0 0 0
5 25 2 0 0 0 0
6 31 1 0 0 0 0
6 34 1 0 0 0 0
7 32 1 0 0 0 0
7 65 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
10 40 1 0 0 0 0
11 41 1 0 0 0 0
11 42 1 0 0 0 0
11 43 1 0 0 0 0
12 44 1 0 0 0 0
12 45 1 0 0 0 0
12 46 1 0 0 0 0
13 47 1 0 0 0 0
13 48 1 0 0 0 0
13 49 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 17 1 0 0 0 0
16 18 2 0 0 0 0
16 50 1 0 0 0 0
17 19 2 0 0 0 0
17 51 1 0 0 0 0
18 19 1 0 0 0 0
18 52 1 0 0 0 0
19 20 1 0 0 0 0
20 22 2 0 0 0 0
20 53 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
22 23 1 0 0 0 0
22 57 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
24 58 1 0 0 0 0
24 59 1 0 0 0 0
25 26 1 0 0 0 0
26 28 2 0 0 0 0
26 60 1 0 0 0 0
27 28 1 0 0 0 0
27 29 2 0 0 0 0
27 30 1 0 0 0 0
28 61 1 0 0 0 0
29 31 1 0 0 0 0
29 62 1 0 0 0 0
30 33 2 0 0 0 0
30 63 1 0 0 0 0
31 32 2 0 0 0 0
32 33 1 0 0 0 0
33 64 1 0 0 0 0
34 66 1 0 0 0 0
34 67 1 0 0 0 0
34 68 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1E,6E)-1-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
4.2 InChl
InChI=1S/C27H34O6Si/c1-27(2,3)34(6,7)33-24-15-11-20(17-26(24)32-5)9-13-22(29)18-21(28)12-8-19-10-14-23(30)25(16-19)31-4/h8-17,30H,18H2,1-7H3/b12-8+,13-9+
4.3 InChlKey
KPRYTYUNXLXTGY-QHKWOANTSA-N
4.4 Canonical SMILES
CC(C)(C)[Si](C)(C)OC1=C(C=C(C=C1)C=CC(=O)CC(=O)C=CC2=CC(=C(C=C2)O)OC)OC
4.5 lsomeric SMILES
CC(C)(C)[Si](C)(C)OC1=C(C=C(C=C1)/C=C/C(=O)CC(=O)/C=C/C2=CC(=C(C=C2)O)OC)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
