3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
71 72 0 1 0 0 0 0 0999 V2000
-0.8356 -3.6059 1.2262 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3478 -1.2696 -1.6062 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7084 0.1327 2.8459 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1669 0.3424 -1.4874 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8739 -3.2372 -0.6125 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2528 1.2846 0.0801 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7258 1.6981 0.6792 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4452 2.8155 -1.8082 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7707 -2.6130 -0.3621 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2948 -2.4458 -1.4627 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1169 -2.6190 1.0082 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7679 -1.4544 -0.5332 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5615 -3.9156 -0.5808 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3435 -1.4559 -1.0538 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0596 -0.5465 0.6108 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4071 -1.7429 1.9913 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4184 -0.7075 1.7799 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0632 -0.0898 -1.0846 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5998 -1.9010 -0.6425 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0561 0.5309 0.4795 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0392 0.8311 -0.7040 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4753 0.1108 0.1367 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5758 -0.9800 -0.2619 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3104 -1.7938 3.3194 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2956 0.3860 -0.2927 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2370 1.1569 -0.6919 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7461 2.2600 -0.7362 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8343 3.0841 0.5602 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9133 4.3163 0.5929 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9225 -1.4576 0.1790 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5343 1.4344 -2.0232 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6673 0.6801 -0.9511 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1143 5.0856 1.9003 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5581 3.9186 0.4492 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1189 1.7672 -0.9437 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1503 -2.1333 -2.4167 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7231 -3.4168 -1.7343 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0889 -3.9030 -1.5422 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3210 -4.0508 0.1989 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9211 -4.8036 -0.5822 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9932 -0.0484 1.0910 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4781 -0.8498 -0.3881 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8219 -0.8434 3.5083 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4059 -1.9688 4.1296 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0661 -2.5825 3.3789 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2833 2.0972 -0.1284 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6771 -4.3285 0.5983 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5973 2.4241 1.4039 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8742 3.4121 0.6696 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1716 4.9787 -0.2427 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5835 -1.5673 -0.6865 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3886 -0.7702 0.8926 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8575 -2.4223 0.6935 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3971 0.7720 2.6066 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4409 0.5207 -2.6200 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1011 2.1631 -2.6129 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5315 1.8463 -1.8754 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6793 -0.2527 -1.5254 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2317 1.4314 -1.5136 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1945 0.5043 -0.0075 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4330 -0.1587 -2.2758 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0723 -3.7680 -0.5220 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1557 5.4080 2.0042 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4838 5.9808 1.9254 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8620 4.4686 2.7695 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7523 3.3936 -0.4901 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8583 3.2707 1.2784 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2005 4.8056 0.4678 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8310 2.4613 -0.4890 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5516 2.3042 -1.7102 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6781 0.9455 -1.4016 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 47 1 0 0 0 0
2 12 2 0 0 0 0
3 17 1 0 0 0 0
3 54 1 0 0 0 0
4 18 1 0 0 0 0
4 61 1 0 0 0 0
5 19 1 0 0 0 0
5 62 1 0 0 0 0
6 25 1 0 0 0 0
6 35 1 0 0 0 0
7 20 2 0 0 0 0
8 27 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
10 14 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 16 2 0 0 0 0
12 15 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 18 2 0 0 0 0
14 19 1 0 0 0 0
15 17 2 0 0 0 0
15 20 1 0 0 0 0
16 17 1 0 0 0 0
16 24 1 0 0 0 0
18 21 1 0 0 0 0
19 23 2 0 0 0 0
20 22 1 0 0 0 0
21 25 2 0 0 0 0
21 27 1 0 0 0 0
22 26 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
23 25 1 0 0 0 0
23 30 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
26 31 1 0 0 0 0
26 32 1 0 0 0 0
26 46 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
28 48 1 0 0 0 0
28 49 1 0 0 0 0
29 33 1 0 0 0 0
29 34 1 0 0 0 0
29 50 1 0 0 0 0
30 51 1 0 0 0 0
30 52 1 0 0 0 0
30 53 1 0 0 0 0
31 55 1 0 0 0 0
31 56 1 0 0 0 0
31 57 1 0 0 0 0
32 58 1 0 0 0 0
32 59 1 0 0 0 0
32 60 1 0 0 0 0
33 63 1 0 0 0 0
33 64 1 0 0 0 0
33 65 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
35 69 1 0 0 0 0
35 70 1 0 0 0 0
35 71 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6R)-6-[[2,6-dihydroxy-4-methoxy-3-methyl-5-(3-methylbutanoyl)phenyl]methyl]-3,5-dihydroxy-4,6-dimethyl-2-(3-methylbutanoyl)cyclohexa-2,4-dien-1-one
4.2 InChl
InChI=1S/C27H36O8/c1-12(2)9-17(28)19-23(32)16(21(30)14(5)24(19)35-8)11-27(7)25(33)15(6)22(31)20(26(27)34)18(29)10-13(3)4/h12-13,30-33H,9-11H2,1-8H3/t27-/m1/s1
4.3 InChlKey
XKWHHTUCNRIAEB-HHHXNRCGSA-N
4.4 Canonical SMILES
CC1=C(C(=C(C(=C1OC)C(=O)CC(C)C)O)C[C@@]2(C(=C(C(=C(C2=O)C(=O)CC(C)C)O)C)O)C)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
