3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
87 91 0 1 0 0 0 0 0999 V2000
3.0336 -3.3275 -0.8643 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4398 0.9460 1.3768 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7853 -3.6954 2.4946 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0671 -3.6147 -0.5581 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0262 5.3838 -2.1810 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9670 -1.3003 -4.2213 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8271 2.0587 3.0033 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5454 1.8100 -1.2188 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2481 2.5191 -0.9884 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0787 -1.0631 -0.1353 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0551 -1.3938 1.3746 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5088 -0.7957 -0.6158 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1950 0.3481 0.1608 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9309 0.2821 1.6561 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9848 -0.5163 2.1838 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6341 -1.3709 1.9260 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5187 -2.2134 -0.9227 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8812 1.7009 -0.4679 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8252 1.1121 2.5365 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3218 -1.9888 -1.7818 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8924 -0.1898 1.8985 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0759 -2.5328 2.4591 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8422 2.4814 0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6332 2.1581 -1.5502 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4076 -0.1706 2.4042 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1403 -2.6984 -1.5667 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2240 -2.5137 2.9648 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3950 -1.0522 -2.8129 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5550 3.7192 -0.5367 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3459 3.3957 -2.1260 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9656 -1.3326 2.9376 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9679 -2.4717 -2.3829 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3068 4.1763 -1.6191 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2868 -0.8256 -3.6293 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8947 -1.5353 -3.4142 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2008 1.0507 2.3866 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2355 -3.2308 -2.1535 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4987 1.0526 1.6307 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3042 -2.3979 -1.4919 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8952 -2.6014 -0.2990 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2745 2.1465 1.6113 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5686 2.2407 0.9129 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5145 -3.7871 0.5473 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9586 -1.7273 0.3029 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6544 2.0694 -0.4689 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7194 2.5053 1.6556 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8908 2.1630 -1.1079 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9557 2.5992 1.0167 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0414 2.4281 -0.3651 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4865 -0.1744 -0.3688 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4655 -2.4045 1.5010 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5204 -0.6025 -1.6964 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1071 -1.7081 -0.4760 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2775 0.1920 0.0380 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8750 -0.5594 3.2659 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7052 2.1789 2.3260 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6099 0.9618 3.5999 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8736 0.8422 2.3722 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2775 2.1885 0.9101 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4440 1.5587 -1.9554 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6716 -3.4114 3.3828 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3090 -0.4937 -2.9962 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7511 4.3233 -0.1247 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9346 3.7462 -2.9693 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9755 -1.3348 3.3400 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8048 1.6793 1.4090 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2351 -4.3912 2.8934 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3582 -0.0936 -4.4293 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6260 -3.5737 -3.1215 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0342 -4.1600 -1.6141 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9326 -3.7222 -0.1325 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7671 0.1507 1.0933 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2787 5.7861 -1.7062 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6389 -1.5324 -2.0630 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7300 -0.6196 -4.8743 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9971 3.0382 2.1679 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6406 -3.5507 1.1611 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3340 -4.0564 1.2235 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3110 -4.6849 -0.0422 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8875 -2.2925 0.4315 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6428 -1.3524 1.2808 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1811 -0.8695 -0.3372 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6697 2.6405 2.7334 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9597 2.0292 -2.1848 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8487 2.8054 1.6005 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8055 1.7115 -2.1507 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1226 2.3737 -1.9419 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 2 0 0 0 0
2 21 1 0 0 0 0
2 66 1 0 0 0 0
3 22 1 0 0 0 0
3 67 1 0 0 0 0
4 26 1 0 0 0 0
4 71 1 0 0 0 0
5 33 1 0 0 0 0
5 73 1 0 0 0 0
6 35 1 0 0 0 0
6 75 1 0 0 0 0
7 36 2 0 0 0 0
8 45 1 0 0 0 0
8 86 1 0 0 0 0
9 49 1 0 0 0 0
9 87 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 17 1 0 0 0 0
10 50 1 0 0 0 0
11 15 1 0 0 0 0
11 16 1 0 0 0 0
11 51 1 0 0 0 0
12 13 1 0 0 0 0
12 52 1 0 0 0 0
12 53 1 0 0 0 0
13 14 1 0 0 0 0
13 18 1 0 0 0 0
13 54 1 0 0 0 0
14 15 2 0 0 0 0
14 19 1 0 0 0 0
15 55 1 0 0 0 0
16 21 1 0 0 0 0
16 22 2 0 0 0 0
17 20 1 0 0 0 0
18 23 2 0 0 0 0
18 24 1 0 0 0 0
19 56 1 0 0 0 0
19 57 1 0 0 0 0
19 58 1 0 0 0 0
20 26 2 0 0 0 0
20 28 1 0 0 0 0
21 25 2 0 0 0 0
22 27 1 0 0 0 0
23 29 1 0 0 0 0
23 59 1 0 0 0 0
24 30 2 0 0 0 0
24 60 1 0 0 0 0
25 31 1 0 0 0 0
25 36 1 0 0 0 0
26 32 1 0 0 0 0
27 31 2 0 0 0 0
27 61 1 0 0 0 0
28 34 2 0 0 0 0
28 62 1 0 0 0 0
29 33 2 0 0 0 0
29 63 1 0 0 0 0
30 33 1 0 0 0 0
30 64 1 0 0 0 0
31 65 1 0 0 0 0
32 35 2 0 0 0 0
32 37 1 0 0 0 0
34 35 1 0 0 0 0
34 68 1 0 0 0 0
36 38 1 0 0 0 0
37 39 1 0 0 0 0
37 69 1 0 0 0 0
37 70 1 0 0 0 0
38 41 2 0 0 0 0
38 72 1 0 0 0 0
39 40 2 0 0 0 0
39 74 1 0 0 0 0
40 43 1 0 0 0 0
40 44 1 0 0 0 0
41 42 1 0 0 0 0
41 76 1 0 0 0 0
42 45 2 0 0 0 0
42 46 1 0 0 0 0
43 77 1 0 0 0 0
43 78 1 0 0 0 0
43 79 1 0 0 0 0
44 80 1 0 0 0 0
44 81 1 0 0 0 0
44 82 1 0 0 0 0
45 47 1 0 0 0 0
46 48 2 0 0 0 0
46 83 1 0 0 0 0
47 49 2 0 0 0 0
47 84 1 0 0 0 0
48 49 1 0 0 0 0
48 85 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-1-[3-[(1R,4R,6R)-6-[2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-4-(4-hydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2,4-dihydroxyphenyl]-3-(2,4-dihydroxyphenyl)prop-2-en-1-one
4.2 InChl
InChI=1S/C40H38O9/c1-21(2)4-12-27-34(44)16-14-29(38(27)47)39(48)32-20-30(23-5-9-25(41)10-6-23)22(3)18-31(32)37-35(45)17-13-28(40(37)49)33(43)15-8-24-7-11-26(42)19-36(24)46/h4-11,13-19,30-32,41-42,44-47,49H,12,20H2,1-3H3/b15-8+/t30-,31-,32-/m1/s1
4.3 InChlKey
QUEBGJZJUHNIEI-MLIZRPJVSA-N
4.4 Canonical SMILES
CC1=C[C@H]([C@@H](C[C@H]1C2=CC=C(C=C2)O)C(=O)C3=C(C(=C(C=C3)O)CC=C(C)C)O)C4=C(C=CC(=C4O)C(=O)/C=C/C5=C(C=C(C=C5)O)O)O
4.5 lsomeric SMILES
-
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
