3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
68 70 0 1 0 0 0 0 0999 V2000
2.4776 -0.3236 0.1303 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9589 1.4853 -1.1916 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7195 -1.5530 0.9394 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7132 -2.5195 -0.0544 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9310 3.2376 -1.4227 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1615 3.4661 1.1134 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7448 -3.6954 0.0753 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5363 -2.7424 -2.2013 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9762 1.5004 0.3584 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6977 0.4015 -0.5522 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6036 1.2828 0.1942 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0997 -0.1591 0.5477 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2648 0.5490 -0.7161 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2097 -1.0512 -0.2857 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4641 2.9203 -0.1374 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3229 -1.1737 -0.3372 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5972 1.9994 -1.1436 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9887 3.0571 -0.2346 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3474 1.4192 1.8615 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5119 2.3104 0.8769 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0578 -0.5693 2.0351 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1029 0.1775 0.5227 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7649 -0.3682 -1.8640 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4302 0.7047 0.4178 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9026 1.8622 1.2723 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5971 0.0232 1.1434 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9500 1.2100 -0.9024 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9438 -2.9024 0.9855 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3107 -3.1859 -1.0834 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9330 0.4989 -2.0349 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4778 -3.2871 2.3321 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6633 -4.5748 -0.6446 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3553 0.6081 -1.5749 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5905 -1.6730 -1.1053 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1120 3.6955 0.5505 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5926 -0.9502 -1.3743 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6844 2.1470 -1.1809 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2401 2.1707 -2.1684 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4582 3.0207 0.7525 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2377 4.0417 -0.6512 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4907 0.4035 2.2218 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2651 1.9566 2.1069 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5787 1.8844 2.4873 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2866 0.2563 2.7111 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0958 -0.9676 2.3526 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7999 -1.3506 2.2402 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1654 0.3837 0.3415 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8309 0.7375 1.4151 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0414 -0.8874 0.7587 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1829 -0.2170 -2.7800 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8144 -0.1598 -2.1047 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7064 -1.4282 -1.5963 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5749 2.7279 1.2159 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 1.5816 2.3298 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4490 0.9200 -1.7848 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1964 4.1479 -1.6383 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2622 -0.4070 2.0946 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0006 -0.8132 0.5594 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4136 0.7231 1.3540 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4160 2.1924 -0.9276 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3493 0.9197 -2.9443 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5236 -0.5026 -2.0950 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7524 -3.0235 3.1059 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6418 -4.3680 2.3620 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4312 -2.7840 2.5106 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7547 -5.1286 -0.3966 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1770 -5.0927 -1.4596 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3354 -4.5318 0.2162 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 24 1 0 0 0 0
2 11 1 0 0 0 0
2 55 1 0 0 0 0
3 14 1 0 0 0 0
3 28 1 0 0 0 0
4 16 1 0 0 0 0
4 29 1 0 0 0 0
5 15 1 0 0 0 0
5 56 1 0 0 0 0
6 20 2 0 0 0 0
7 28 2 0 0 0 0
8 29 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 15 1 0 0 0 0
9 19 1 0 0 0 0
10 13 1 0 0 0 0
10 14 1 0 0 0 0
10 33 1 0 0 0 0
11 12 1 0 0 0 0
11 20 1 0 0 0 0
12 16 1 0 0 0 0
12 21 1 0 0 0 0
13 17 1 0 0 0 0
13 22 1 0 0 0 0
13 23 1 0 0 0 0
14 16 1 0 0 0 0
14 34 1 0 0 0 0
15 18 1 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
17 18 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 25 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
24 27 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
26 57 1 0 0 0 0
26 58 1 0 0 0 0
26 59 1 0 0 0 0
27 30 2 0 0 0 0
27 60 1 0 0 0 0
28 31 1 0 0 0 0
29 32 1 0 0 0 0
30 61 1 0 0 0 0
30 62 1 0 0 0 0
31 63 1 0 0 0 0
31 64 1 0 0 0 0
31 65 1 0 0 0 0
32 66 1 0 0 0 0
32 67 1 0 0 0 0
32 68 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-5-acetyloxy-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-6-yl] acetate
4.2 InChl
InChI=1S/C24H36O8/c1-9-21(6)12-16(28)24(29)22(7)15(27)10-11-20(4,5)18(22)17(30-13(2)25)19(31-14(3)26)23(24,8)32-21/h9,15,17-19,27,29H,1,10-12H2,2-8H3/t15-,17-,18-,19-,21-,22-,23+,24-/m0/s1
4.3 InChlKey
ZSBZMJGJWOYRBW-JZLRHMRTSA-N
4.4 Canonical SMILES
CC(=O)OC1C2C(CCC(C2(C3(C(=O)CC(OC3(C1OC(=O)C)C)(C)C=C)O)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@]3(C(=O)C[C@](O[C@@]3([C@H]1OC(=O)C)C)(C)C=C)O)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
