3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
71 76 0 1 0 0 0 0 0999 V2000
-1.5855 0.9732 -2.5144 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0437 1.6701 1.1824 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6767 -1.2244 2.1982 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2640 -1.1107 -2.5024 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6016 2.4671 -2.3313 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1827 -2.0898 3.1829 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7064 -0.8595 -0.4140 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4121 5.7346 1.1310 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5109 -0.5584 -0.7748 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4080 0.1330 -0.4399 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8855 0.0645 -0.8981 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7253 -1.2584 -0.4583 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0175 -0.6279 -2.2782 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0828 -1.7906 -2.5124 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0642 -2.0751 -1.6832 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7749 -0.5022 0.2058 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2331 -1.1689 -0.1575 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6953 1.1439 -1.3025 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3660 -2.6237 -3.7281 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3054 0.3330 1.1850 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1211 2.3629 -0.6660 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2072 -1.1571 1.1632 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6811 -1.0997 -1.2052 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0484 -1.8671 0.2201 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5723 -1.0756 1.4383 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0462 -1.0180 -0.9299 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1159 -0.2011 2.1869 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8588 -2.4011 1.2218 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4918 -1.0061 0.3919 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0059 2.9580 -1.2143 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7433 2.8550 0.4615 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3926 -1.5682 2.2052 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9034 -0.9219 0.6764 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5134 4.1006 -0.6058 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2241 3.9976 1.0700 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0957 4.6205 0.5363 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6358 -0.8902 1.8347 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9967 -0.8018 1.4395 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9862 -0.7858 0.0486 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2345 -0.7335 2.1026 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1321 -0.7058 -0.7408 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3517 -0.6389 -0.0606 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4049 -0.6526 1.3355 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3778 0.4574 0.6026 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2332 1.0810 -1.1129 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1704 -1.8692 0.3391 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8342 0.1077 -3.0723 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0550 -0.9559 -2.4256 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4697 -2.9675 -1.8706 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3203 -2.0046 -4.6299 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3645 -3.0676 -3.6602 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6456 -3.4396 -3.8481 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6585 -2.5547 -0.5198 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8945 -1.0677 2.4767 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7429 -0.9641 -1.7632 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5284 0.4534 2.9508 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0709 -3.4668 1.2316 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6419 2.4333 0.8886 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9727 2.0065 0.2773 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5625 -0.9417 1.9283 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0384 -1.0517 -3.0877 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3929 4.5872 -1.0207 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7076 4.4034 1.9545 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2584 -0.9255 2.8473 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3670 3.0261 -2.5493 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4638 -1.3729 3.7771 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2912 -0.7429 3.1868 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1914 6.0321 0.6307 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0713 -0.6965 -1.8231 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3657 -0.5995 1.8422 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2970 -0.5599 -1.7237 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 2 0 0 0 0
2 20 1 0 0 0 0
2 59 1 0 0 0 0
3 22 1 0 0 0 0
3 60 1 0 0 0 0
4 23 1 0 0 0 0
4 61 1 0 0 0 0
5 30 1 0 0 0 0
5 65 1 0 0 0 0
6 32 1 0 0 0 0
6 66 1 0 0 0 0
7 33 1 0 0 0 0
7 39 1 0 0 0 0
8 36 1 0 0 0 0
8 68 1 0 0 0 0
9 42 1 0 0 0 0
9 71 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 18 1 0 0 0 0
10 44 1 0 0 0 0
11 13 1 0 0 0 0
11 16 1 0 0 0 0
11 45 1 0 0 0 0
12 15 1 0 0 0 0
12 17 1 0 0 0 0
12 46 1 0 0 0 0
13 14 1 0 0 0 0
13 47 1 0 0 0 0
13 48 1 0 0 0 0
14 15 2 0 0 0 0
14 19 1 0 0 0 0
15 49 1 0 0 0 0
16 20 2 0 0 0 0
16 24 1 0 0 0 0
17 22 2 0 0 0 0
17 23 1 0 0 0 0
18 21 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
20 27 1 0 0 0 0
21 30 2 0 0 0 0
21 31 1 0 0 0 0
22 25 1 0 0 0 0
23 26 2 0 0 0 0
24 28 2 0 0 0 0
24 53 1 0 0 0 0
25 29 2 0 0 0 0
25 54 1 0 0 0 0
26 29 1 0 0 0 0
26 55 1 0 0 0 0
27 32 2 0 0 0 0
27 56 1 0 0 0 0
28 32 1 0 0 0 0
28 57 1 0 0 0 0
29 33 1 0 0 0 0
30 34 1 0 0 0 0
31 35 2 0 0 0 0
31 58 1 0 0 0 0
33 37 2 0 0 0 0
34 36 2 0 0 0 0
34 62 1 0 0 0 0
35 36 1 0 0 0 0
35 63 1 0 0 0 0
37 38 1 0 0 0 0
37 64 1 0 0 0 0
38 39 2 0 0 0 0
38 40 1 0 0 0 0
39 41 1 0 0 0 0
40 43 2 0 0 0 0
40 67 1 0 0 0 0
41 42 2 0 0 0 0
41 69 1 0 0 0 0
42 43 1 0 0 0 0
43 70 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,2R,6R)-2-[2,6-dihydroxy-4-(6-hydroxy-1-benzofuran-2-yl)phenyl]-6-(2,4-dihydroxyphenyl)-4-methylcyclohex-3-en-1-yl]-(2,4-dihydroxyphenyl)methanone
4.2 InChl
InChI=1S/C34H28O9/c1-16-8-24(22-6-4-19(35)13-26(22)38)32(34(42)23-7-5-20(36)14-27(23)39)25(9-16)33-28(40)10-18(11-29(33)41)30-12-17-2-3-21(37)15-31(17)43-30/h2-7,9-15,24-25,32,35-41H,8H2,1H3/t24-,25+,32-/m0/s1
4.3 InChlKey
WTGKDESIYCVAOP-UNTHUGQZSA-N
4.4 Canonical SMILES
CC1=CC(C(C(C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C=C(C=C3)O)O)C4=C(C=C(C=C4O)C5=CC6=C(O5)C=C(C=C6)O)O
4.5 lsomeric SMILES
CC1=C[C@H]([C@H]([C@@H](C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C=C(C=C3)O)O)C4=C(C=C(C=C4O)C5=CC6=C(O5)C=C(C=C6)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
