3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 71 0 1 0 0 0 0 0999 V2000
3.7147 -0.3792 -0.9581 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6584 -1.0720 1.3722 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9364 -0.1471 -0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5567 0.2486 2.9058 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4542 0.7206 -2.9053 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9101 0.0489 1.1697 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5224 1.0102 0.8104 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1857 1.2028 -0.5961 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7878 0.0885 0.5312 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6183 1.8608 -0.5629 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8003 0.6387 -0.5073 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4757 0.2875 1.7764 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7717 1.8320 -1.6285 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5185 1.1339 0.4801 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4976 -0.5681 1.7461 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8577 0.9558 1.8502 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9248 2.3642 1.4487 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0379 1.0107 -1.7818 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9112 -1.0557 1.4068 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0718 -1.4422 -0.0671 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2859 1.7247 -1.9588 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5973 3.3715 -0.2462 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6490 1.8459 -0.1009 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5438 -1.7599 -0.3572 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2625 -2.6582 -0.4267 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1591 -0.5670 0.4267 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7499 -2.8836 -1.6411 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4561 -1.9091 -0.1596 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5492 -3.0526 0.1864 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5519 -1.9804 -0.9375 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4959 -0.8701 -1.2753 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3666 0.1807 -0.9683 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3614 -0.7857 0.0131 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0543 0.2572 2.7877 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0525 2.8593 -1.3867 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2996 1.8571 -2.6161 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4104 1.7613 0.6189 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9024 -1.4436 2.0357 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5046 0.3370 2.4848 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7815 1.9274 2.3476 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8323 2.2881 2.0501 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1656 2.7533 2.1311 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1084 3.1480 0.7124 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6295 -0.2654 1.6608 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1720 -1.8930 2.0684 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2208 0.7003 -2.3415 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8237 2.3869 -2.6983 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3480 1.9939 -1.9126 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3005 3.5913 0.7792 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9296 3.9189 -0.9185 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5971 3.8057 -0.3721 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0675 1.7359 0.9026 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0984 2.7883 -0.1319 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5034 1.9607 -0.7798 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2409 -1.4984 2.0236 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9857 -0.2668 3.6100 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1729 -0.8836 -0.1600 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7005 -2.0125 -1.4131 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9122 -2.5907 0.2549 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1285 -3.4228 0.3350 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1953 -3.7960 -1.8342 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8690 -2.1907 -2.4655 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5524 -2.8925 -0.2362 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4556 -3.1481 1.2729 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9320 -4.0018 -0.2023 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8115 -2.9485 -1.3622 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0929 0.1290 -1.0938 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7412 -0.9203 -2.3416 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4259 -0.9850 -0.7104 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 20 1 0 0 0 0
2 12 1 0 0 0 0
2 55 1 0 0 0 0
3 14 1 0 0 0 0
3 26 1 0 0 0 0
4 15 1 0 0 0 0
4 56 1 0 0 0 0
5 18 2 0 0 0 0
6 26 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 17 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
8 32 1 0 0 0 0
9 11 1 0 0 0 0
9 15 1 0 0 0 0
9 33 1 0 0 0 0
10 14 1 0 0 0 0
10 21 1 0 0 0 0
10 22 1 0 0 0 0
11 18 1 0 0 0 0
11 23 1 0 0 0 0
12 16 1 0 0 0 0
12 34 1 0 0 0 0
13 18 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 16 1 0 0 0 0
14 37 1 0 0 0 0
15 19 1 0 0 0 0
15 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
19 20 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 24 1 0 0 0 0
20 25 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
24 59 1 0 0 0 0
25 27 2 0 0 0 0
25 60 1 0 0 0 0
26 28 1 0 0 0 0
27 61 1 0 0 0 0
27 62 1 0 0 0 0
28 29 1 0 0 0 0
28 30 2 0 0 0 0
29 63 1 0 0 0 0
29 64 1 0 0 0 0
29 65 1 0 0 0 0
30 31 1 0 0 0 0
30 66 1 0 0 0 0
31 67 1 0 0 0 0
31 68 1 0 0 0 0
31 69 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,3S,4aR,6aR,8S,10R,10aR,10bR)-3-ethenyl-1,10-dihydroxy-3,4a,7,7,10a-pentamethyl-5-oxo-1,2,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-8-yl] (Z)-2-methylbut-2-enoate
4.2 InChl
InChI=1S/C25H38O6/c1-9-14(3)21(29)30-19-12-17(27)24(7)16(22(19,4)5)11-18(28)25(8)20(24)15(26)13-23(6,10-2)31-25/h9-10,15-17,19-20,26-27H,2,11-13H2,1,3-8H3/b14-9-/t15-,16-,17-,19+,20+,23-,24+,25+/m1/s1
4.3 InChlKey
OKLTTYOAAAXJKC-NUTFWGGSSA-N
4.4 Canonical SMILES
C/C=C(/C)\C(=O)O[C@H]1C[C@H]([C@@]2([C@@H](C1(C)C)CC(=O)[C@]3([C@H]2[C@@H](C[C@@](O3)(C)C=C)O)C)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
