3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 69 0 1 0 0 0 0 0999 V2000
2.3642 -0.0523 -0.1422 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5716 -1.9996 0.5532 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9300 -2.4253 -0.6568 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3721 3.2041 -0.9461 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5138 3.1054 1.7911 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7215 -3.9762 -0.2880 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9353 -1.6717 -1.5212 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3060 1.1577 0.4734 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8733 0.1456 -0.6172 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2658 1.2019 0.2787 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4419 0.1212 -0.7863 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9998 -0.1713 0.3345 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1921 -1.2494 -0.5880 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9413 2.5731 0.2030 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3357 -1.1266 -0.6892 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9452 1.5691 -1.0096 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4658 2.5592 0.0438 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6579 0.7776 1.9331 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0416 2.2012 1.1469 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8273 -0.6767 -2.0602 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2233 -0.5224 0.3744 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1125 -0.8125 1.7313 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0611 1.1870 0.0182 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5460 2.0367 1.1828 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5263 0.8119 0.2767 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0111 1.9337 -1.2880 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0353 -3.2558 0.6499 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2796 -2.4587 -0.8521 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6664 3.0755 -1.5230 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8802 -3.6384 2.0906 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8655 -3.6238 -0.1137 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5258 0.5737 -1.5738 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4234 1.5798 -0.7408 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5220 -1.8187 -1.4654 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7357 3.2425 1.0458 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5369 -0.7257 -1.6950 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0421 1.5916 -1.0461 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6056 1.9241 -1.9924 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8051 3.5600 -0.2529 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9523 2.3412 0.9997 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5956 1.2279 2.2689 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7673 -0.2925 2.0936 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9043 1.1345 2.6418 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8916 -0.5544 -2.2945 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2584 -0.3353 -2.9323 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6512 -1.7505 -1.9387 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3015 -0.4958 0.1723 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9631 -1.5753 0.5119 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0801 -0.0109 1.3253 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1601 -1.1357 2.1377 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7900 -1.6702 1.7323 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5368 -0.1243 2.4659 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0019 3.0333 1.1952 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7910 1.5644 2.1405 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5067 3.5641 -0.6893 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5993 0.1441 1.1441 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9530 0.2547 -0.5667 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1615 1.6823 0.4732 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4181 1.5128 -2.0968 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5905 3.5564 -2.4925 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2835 3.5567 -0.7733 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4390 -2.9582 2.7399 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1760 -3.6175 2.3662 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2859 -4.6432 2.2363 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7504 -4.5297 -0.7133 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3790 -3.7540 0.8559 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9277 -3.4370 0.0679 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 23 1 0 0 0 0
2 13 1 0 0 0 0
2 27 1 0 0 0 0
3 15 1 0 0 0 0
3 28 1 0 0 0 0
4 14 1 0 0 0 0
4 55 1 0 0 0 0
5 19 2 0 0 0 0
6 27 2 0 0 0 0
7 28 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
8 18 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
9 32 1 0 0 0 0
10 12 1 0 0 0 0
10 19 1 0 0 0 0
10 33 1 0 0 0 0
11 16 1 0 0 0 0
11 20 1 0 0 0 0
11 21 1 0 0 0 0
12 15 1 0 0 0 0
12 22 1 0 0 0 0
13 15 1 0 0 0 0
13 34 1 0 0 0 0
14 17 1 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
16 17 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 24 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
23 26 1 0 0 0 0
24 53 1 0 0 0 0
24 54 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 29 2 0 0 0 0
26 59 1 0 0 0 0
27 30 1 0 0 0 0
28 31 1 0 0 0 0
29 60 1 0 0 0 0
29 61 1 0 0 0 0
30 62 1 0 0 0 0
30 63 1 0 0 0 0
30 64 1 0 0 0 0
31 65 1 0 0 0 0
31 66 1 0 0 0 0
31 67 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3R,4aS,5S,6S,6aS,10S,10aS,10bR)-5-acetyloxy-3-ethenyl-10-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-6-yl] acetate
4.2 InChl
InChI=1S/C24H36O7/c1-9-22(6)12-15(27)18-23(7)16(28)10-11-21(4,5)19(23)17(29-13(2)25)20(30-14(3)26)24(18,8)31-22/h9,16-20,28H,1,10-12H2,2-8H3/t16-,17-,18+,19-,20-,22-,23+,24-/m0/s1
4.3 InChlKey
KLAOOPRSOQWAOS-NHBJGEBFSA-N
4.4 Canonical SMILES
CC(=O)OC1C2C(CCC(C2(C3C(=O)CC(OC3(C1OC(=O)C)C)(C)C=C)C)O)(C)C
4.5 lsomeric SMILES
CC(=O)O[C@H]1[C@@H]2[C@]([C@H](CCC2(C)C)O)([C@H]3C(=O)C[C@](O[C@@]3([C@H]1OC(=O)C)C)(C)C=C)C
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
