3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 71 0 0 0 0 0 0 0999 V2000
6.1831 -0.3398 0.0799 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5819 4.7639 -2.0424 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1680 0.0471 2.0615 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4079 6.6874 -0.2964 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5084 -1.1182 1.1169 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2367 -2.4781 1.5101 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5029 -1.4804 1.5004 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1358 -2.9170 -2.6209 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5345 -2.8247 -0.3372 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1291 -2.2010 -0.7499 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2226 -2.9516 -0.9907 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9171 2.6520 0.5375 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8703 -1.9838 -0.6870 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2498 -1.6313 -0.4360 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2394 -1.1763 0.3411 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1438 -2.4412 -1.4914 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0633 -3.8974 0.3806 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2475 3.0413 -0.6225 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9160 -1.1058 0.3959 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4939 -1.5104 0.1832 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0740 4.3960 -0.9065 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1361 -0.8121 1.0048 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1003 1.2208 0.8368 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5822 -2.2935 -1.3291 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4136 3.6173 1.4135 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0448 -2.5683 -1.1610 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5704 5.3612 -0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3106 -1.3966 0.5309 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0206 0.2391 -0.0737 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3895 -2.1113 -0.7458 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0228 -2.5831 0.9009 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3075 -3.7767 0.9996 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2403 4.9719 1.1294 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2649 -2.2747 -0.5519 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0580 3.7153 -2.8840 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9234 0.6012 2.4838 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5721 0.7074 -0.6715 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9454 7.6088 0.6505 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6609 -1.7576 0.5712 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1754 -3.7496 -1.7293 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8052 -0.8336 -1.0219 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5169 -4.8335 0.4667 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1536 2.2725 -1.2701 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9959 -0.6401 0.7242 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3233 0.9906 1.8758 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6473 -2.6820 -2.3425 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9393 3.3309 2.3213 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0265 -3.2558 -2.0033 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8328 0.4109 -1.1268 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2870 -1.7646 0.2743 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7076 -4.6202 1.5558 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6525 5.6652 1.8545 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1355 -2.7656 -0.9730 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4399 -3.3170 1.9584 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5459 4.1896 -3.7422 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8209 3.1094 -2.3831 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2363 3.1108 -3.2831 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1359 1.2530 3.3378 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4779 1.2336 1.7081 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2353 -0.1726 2.8415 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6325 1.0378 -0.2152 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2548 1.5631 -0.6446 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4514 0.4316 -1.7247 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7252 8.6157 0.2808 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0355 7.5270 0.7193 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4574 7.5152 1.6267 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5230 -1.4226 1.1574 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6074 -2.8464 0.6790 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8415 -1.4491 -0.4641 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 37 1 0 0 0 0
2 21 1 0 0 0 0
2 35 1 0 0 0 0
3 22 1 0 0 0 0
3 36 1 0 0 0 0
4 27 1 0 0 0 0
4 38 1 0 0 0 0
5 28 1 0 0 0 0
5 39 1 0 0 0 0
6 31 1 0 0 0 0
6 54 1 0 0 0 0
7 15 2 0 0 0 0
8 16 2 0 0 0 0
9 11 1 0 0 0 0
9 14 2 0 0 0 0
9 17 1 0 0 0 0
10 11 2 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
11 40 1 0 0 0 0
12 18 2 0 0 0 0
12 23 1 0 0 0 0
12 25 1 0 0 0 0
13 19 2 0 0 0 0
13 24 1 0 0 0 0
13 26 1 0 0 0 0
14 20 1 0 0 0 0
14 41 1 0 0 0 0
15 29 1 0 0 0 0
16 30 1 0 0 0 0
17 32 2 0 0 0 0
17 42 1 0 0 0 0
18 21 1 0 0 0 0
18 43 1 0 0 0 0
19 22 1 0 0 0 0
19 44 1 0 0 0 0
20 31 2 0 0 0 0
21 27 2 0 0 0 0
22 28 2 0 0 0 0
23 29 2 0 0 0 0
23 45 1 0 0 0 0
24 30 2 0 0 0 0
24 46 1 0 0 0 0
25 33 2 0 0 0 0
25 47 1 0 0 0 0
26 34 2 0 0 0 0
26 48 1 0 0 0 0
27 33 1 0 0 0 0
28 34 1 0 0 0 0
29 49 1 0 0 0 0
30 50 1 0 0 0 0
31 32 1 0 0 0 0
32 51 1 0 0 0 0
33 52 1 0 0 0 0
34 53 1 0 0 0 0
35 55 1 0 0 0 0
35 56 1 0 0 0 0
35 57 1 0 0 0 0
36 58 1 0 0 0 0
36 59 1 0 0 0 0
36 60 1 0 0 0 0
37 61 1 0 0 0 0
37 62 1 0 0 0 0
37 63 1 0 0 0 0
38 64 1 0 0 0 0
38 65 1 0 0 0 0
38 66 1 0 0 0 0
39 67 1 0 0 0 0
39 68 1 0 0 0 0
39 69 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1E,6E)-1,7-bis(3,4-dimethoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]hepta-1,6-diene-3,5-dione
4.2 InChl
InChI=1S/C31H30O8/c1-35-27-14-9-20(17-30(27)38-4)6-11-24(32)23(16-22-8-13-26(34)29(19-22)37-3)25(33)12-7-21-10-15-28(36-2)31(18-21)39-5/h6-19,34H,1-5H3/b11-6+,12-7+
4.3 InChlKey
AYIYVEPNEPUJCF-GNXRPPCSSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)C=CC(=O)C(=CC2=CC(=C(C=C2)O)OC)C(=O)C=CC3=CC(=C(C=C3)OC)OC)OC
4.5 lsomeric SMILES
COC1=C(C=C(C=C1)/C=C/C(=O)C(=CC2=CC(=C(C=C2)O)OC)C(=O)/C=C/C3=CC(=C(C=C3)OC)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
