3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 67 0 1 0 0 0 0 0999 V2000
-6.8243 -0.9343 -0.2940 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1801 -3.8295 0.3417 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7685 -3.1409 0.3081 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5590 2.9716 -0.3635 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0484 1.8858 -0.6441 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7857 0.9754 0.3790 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0894 3.3479 -0.1788 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6538 1.7669 -2.0467 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4315 3.5148 1.1919 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4909 1.3463 1.8178 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8628 2.4744 2.1911 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5049 -0.5010 0.1280 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9016 2.6366 -2.1629 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6249 2.1526 -3.1044 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5561 2.7721 3.6292 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5400 -1.3782 -0.1956 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1959 -0.9726 0.2252 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9218 -2.3214 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2660 -2.7271 -0.4219 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9570 -3.1987 -0.3247 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5568 -2.8134 0.1002 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4431 -2.0453 0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9437 -2.4861 0.1172 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9531 -1.6035 0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3905 -1.9906 0.1271 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3320 -0.8440 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6545 -1.0541 0.0639 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6772 0.0010 -0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3589 1.2209 -0.6438 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9639 -0.2203 0.4445 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3273 2.2191 -0.7501 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9322 0.7779 0.3383 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6140 1.9976 -0.2590 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9920 1.5880 -0.6913 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8627 1.1528 0.2739 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5846 4.0112 -0.8898 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1201 3.7070 -0.0711 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9384 0.7284 -2.2496 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6702 4.5162 1.5702 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3409 3.4638 1.0838 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8135 0.6428 2.5829 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6761 3.7072 -2.2110 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6215 2.4547 -1.3598 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4188 2.3990 -3.1008 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2990 3.1928 -3.0071 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0457 2.0323 -4.1088 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7389 1.5117 -3.0410 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4779 2.9031 3.7667 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8815 1.9674 4.2968 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0614 3.6911 3.9434 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4140 -0.2764 0.5136 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0628 -3.4215 -0.6749 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7624 -4.2531 -0.5057 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4015 -1.6816 -0.5269 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4498 -3.8864 0.2438 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5456 -0.9764 -0.1523 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7414 -0.5497 -0.1408 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1342 -3.9953 0.3917 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9007 0.1404 -0.1488 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0417 -2.0568 0.2295 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3776 1.4307 -1.0589 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2294 -1.1644 0.9139 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0754 3.1657 -1.2205 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9309 0.5932 0.7248 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3891 2.6482 0.0269 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 54 1 0 0 0 0
2 23 1 0 0 0 0
2 58 1 0 0 0 0
3 25 2 0 0 0 0
4 33 1 0 0 0 0
4 65 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 34 1 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
6 35 1 0 0 0 0
7 9 1 0 0 0 0
7 36 1 0 0 0 0
7 37 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
8 38 1 0 0 0 0
9 11 1 0 0 0 0
9 39 1 0 0 0 0
9 40 1 0 0 0 0
10 11 2 0 0 0 0
10 41 1 0 0 0 0
11 15 1 0 0 0 0
12 16 2 0 0 0 0
12 17 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
14 47 1 0 0 0 0
15 48 1 0 0 0 0
15 49 1 0 0 0 0
15 50 1 0 0 0 0
16 19 1 0 0 0 0
17 18 2 0 0 0 0
17 51 1 0 0 0 0
18 20 1 0 0 0 0
18 21 1 0 0 0 0
19 20 2 0 0 0 0
19 52 1 0 0 0 0
20 53 1 0 0 0 0
21 22 2 0 0 0 0
21 55 1 0 0 0 0
22 23 1 0 0 0 0
22 56 1 0 0 0 0
23 24 2 0 0 0 0
24 25 1 0 0 0 0
24 57 1 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
26 59 1 0 0 0 0
27 28 1 0 0 0 0
27 60 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
29 31 1 0 0 0 0
29 61 1 0 0 0 0
30 32 2 0 0 0 0
30 62 1 0 0 0 0
31 33 2 0 0 0 0
31 63 1 0 0 0 0
32 33 1 0 0 0 0
32 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1E,4Z,6E)-5-hydroxy-7-[4-hydroxy-3-[(1R,6R)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]phenyl]-1-(4-hydroxyphenyl)hepta-1,4,6-trien-3-one
4.2 InChl
InChI=1S/C29H32O4/c1-19(2)26-14-4-20(3)16-27(26)28-17-22(9-15-29(28)33)8-13-25(32)18-24(31)12-7-21-5-10-23(30)11-6-21/h5-13,15-19,26-27,30,32-33H,4,14H2,1-3H3/b12-7+,13-8+,25-18-/t26-,27+/m1/s1
4.3 InChlKey
DNEUCLLMJKOPAG-YIGFWXKBSA-N
4.4 Canonical SMILES
CC1=CC(C(CC1)C(C)C)C2=C(C=CC(=C2)C=CC(=CC(=O)C=CC3=CC=C(C=C3)O)O)O
4.5 lsomeric SMILES
CC1=C[C@@H]([C@H](CC1)C(C)C)C2=C(C=CC(=C2)/C=C/C(=C/C(=O)/C=C/C3=CC=C(C=C3)O)/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
