3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
73 75 0 1 0 0 0 0 0999 V2000
0.5717 -0.8623 1.3646 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6284 2.6828 -0.6150 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5567 0.8984 -2.0804 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0595 -3.6330 -1.8864 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5327 1.3502 0.7272 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8568 0.4739 1.8203 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5034 1.7040 -0.3753 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6979 2.4890 0.1864 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7988 0.6487 0.1927 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4933 1.0350 2.2185 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3800 3.9791 0.3339 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1741 1.9381 1.5005 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5496 -0.8128 -0.0751 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7237 0.3785 3.0893 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4721 -1.4683 0.5321 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3672 1.3948 -0.9783 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4024 4.6551 1.2426 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3434 4.6545 -1.0338 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2447 -2.8288 0.2964 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4269 -1.5657 -0.8735 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2034 -2.9248 -1.1004 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1077 -3.5551 -0.5206 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0835 -3.5355 0.9192 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2216 -3.2021 0.2437 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1776 3.5128 -1.6434 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3278 -2.6578 0.7878 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5523 -2.4179 -0.0764 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4668 -2.2464 2.2272 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5951 -1.0204 -0.7110 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8382 -0.8006 -1.5304 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7433 0.1905 -1.4212 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6941 1.3090 -0.4196 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9342 0.2371 -2.3418 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8504 2.2955 1.1894 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1263 0.7774 -0.8293 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9723 2.2557 -1.1932 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5264 2.3714 -0.5261 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5777 0.6775 0.9680 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9563 0.6466 3.1231 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6040 4.1189 0.7983 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1621 2.2223 1.8548 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6716 -0.1355 2.9008 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2204 -0.2122 3.8650 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9446 1.3687 3.5025 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2598 5.7424 1.2254 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2947 4.3594 2.2914 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4308 4.4638 0.9159 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4563 4.2638 -1.6686 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1637 5.7301 -0.9259 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2927 4.5310 -1.5663 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3292 -1.1227 -1.2860 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9391 -4.6129 -0.7063 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0752 -3.3376 1.9952 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2208 -4.6226 0.8443 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2561 -3.4596 -0.8153 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3455 4.5079 -1.2233 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1352 3.1091 -1.9856 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4729 3.5975 -2.4762 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7591 -3.0393 -2.2088 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4543 -2.5832 0.5278 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5955 -3.1753 -0.8714 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7947 -1.2039 2.2915 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5424 -2.3253 2.8017 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2183 -2.8704 2.7221 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4819 -0.2671 0.0726 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7298 -0.9005 -1.3755 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9916 -1.5447 -2.3115 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5805 1.2759 0.2228 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8191 1.2832 0.2319 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6818 2.2743 -0.9371 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9445 -0.5939 -3.0550 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8625 0.1887 -1.7632 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9313 1.1683 -2.9180 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 15 1 0 0 0 0
2 16 1 0 0 0 0
2 25 1 0 0 0 0
3 16 2 0 0 0 0
4 21 1 0 0 0 0
4 59 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 34 1 0 0 0 0
6 10 1 0 0 0 0
6 14 1 0 0 0 0
7 8 1 0 0 0 0
7 35 1 0 0 0 0
7 36 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 37 1 0 0 0 0
9 13 1 0 0 0 0
9 16 1 0 0 0 0
9 38 1 0 0 0 0
10 12 2 0 0 0 0
10 39 1 0 0 0 0
11 17 1 0 0 0 0
11 18 1 0 0 0 0
11 40 1 0 0 0 0
12 41 1 0 0 0 0
13 15 1 0 0 0 0
13 20 2 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 19 2 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 22 1 0 0 0 0
19 23 1 0 0 0 0
20 21 1 0 0 0 0
20 51 1 0 0 0 0
21 22 2 0 0 0 0
22 52 1 0 0 0 0
23 24 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
24 26 2 0 0 0 0
24 55 1 0 0 0 0
25 56 1 0 0 0 0
25 57 1 0 0 0 0
25 58 1 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
27 29 1 0 0 0 0
27 60 1 0 0 0 0
27 61 1 0 0 0 0
28 62 1 0 0 0 0
28 63 1 0 0 0 0
28 64 1 0 0 0 0
29 30 1 0 0 0 0
29 65 1 0 0 0 0
29 66 1 0 0 0 0
30 31 2 0 0 0 0
30 67 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
32 68 1 0 0 0 0
32 69 1 0 0 0 0
32 70 1 0 0 0 0
33 71 1 0 0 0 0
33 72 1 0 0 0 0
33 73 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (2R,4aR,9S,9aR)-5-[(2E)-3,7-dimethylocta-2,6-dienyl]-7-hydroxy-4a-methyl-2-propan-2-yl-1,2,9,9a-tetrahydroxanthene-9-carboxylate
4.2 InChl
InChI=1S/C29H40O4/c1-18(2)9-8-10-20(5)11-12-22-15-23(30)17-24-26(28(31)32-7)25-16-21(19(3)4)13-14-29(25,6)33-27(22)24/h9,11,13-15,17,19,21,25-26,30H,8,10,12,16H2,1-7H3/b20-11+/t21-,25-,26-,29-/m1/s1
4.3 InChlKey
MQIWJNPHYIQWGN-FQPCWDACSA-N
4.4 Canonical SMILES
CC(C)C1CC2C(C3=CC(=CC(=C3OC2(C=C1)C)CC=C(C)CCC=C(C)C)O)C(=O)OC
4.5 lsomeric SMILES
CC(C)[C@H]1C[C@@H]2[C@@H](C3=CC(=CC(=C3O[C@@]2(C=C1)C)C/C=C(\C)/CCC=C(C)C)O)C(=O)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
