3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 64 0 1 0 0 0 0 0999 V2000
-2.3759 -0.5423 0.0884 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6631 1.1501 1.4425 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6966 -1.5847 -1.3785 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5864 -2.7114 -0.2731 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2449 3.3660 -0.4264 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5616 -3.8079 1.4053 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9977 1.3478 -0.3213 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8388 0.1639 0.3411 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5390 1.0767 0.0009 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0596 -0.3193 -0.4700 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4074 0.3434 0.3447 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3382 -1.2526 -0.0466 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4915 2.6778 0.3472 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1760 -1.4186 0.1799 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7427 1.7158 0.9790 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0073 2.8795 0.3365 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1922 1.5048 -1.8470 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5342 2.1698 -0.3987 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1747 -0.5561 -1.9912 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0652 -0.7306 1.2505 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0957 0.2272 -1.0281 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3955 0.4464 -0.0974 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9379 1.7454 -0.7731 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5104 -0.2060 -0.9252 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9649 0.7413 1.2667 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0756 -3.7670 0.2831 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4747 0.2418 2.4063 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1268 -4.9009 -0.6955 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5867 0.2275 1.4134 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8662 -1.9712 0.5831 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1845 2.7273 1.3967 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0516 3.5479 -0.1498 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3668 -1.3924 1.2627 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8226 1.9058 0.9318 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4866 1.6967 2.0474 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3742 3.0444 -0.6811 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2443 3.7972 0.8891 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0372 2.1480 -2.1029 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3627 0.5610 -2.3610 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3252 1.9836 -2.3143 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8706 -1.3773 -2.2014 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5564 0.3114 -2.5305 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2332 -0.8170 -2.4701 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5834 -0.7739 2.2336 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0164 -1.7288 0.8031 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1266 -0.5095 1.4155 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1783 0.3754 -0.9268 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9631 -0.7624 -1.4729 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7548 0.9693 -1.7478 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6227 2.5686 -0.5305 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9613 1.6559 -1.8640 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6398 2.0790 1.7253 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3541 -2.4711 -1.5749 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8619 -1.1339 -0.4573 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3694 0.4623 -1.0546 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1473 -0.4859 -1.9202 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8186 1.4129 1.3256 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9384 0.5107 3.3503 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6323 -0.4368 2.4567 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6720 -4.6018 -1.5934 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8885 -5.2151 -0.9502 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6475 -5.7481 -0.2397 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 22 1 0 0 0 0
2 9 1 0 0 0 0
2 52 1 0 0 0 0
3 12 1 0 0 0 0
3 53 1 0 0 0 0
4 14 1 0 0 0 0
4 26 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 13 1 0 0 0 0
7 17 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 29 1 0 0 0 0
9 10 1 0 0 0 0
9 18 1 0 0 0 0
10 14 1 0 0 0 0
10 19 1 0 0 0 0
11 15 1 0 0 0 0
11 20 1 0 0 0 0
11 21 1 0 0 0 0
12 14 1 0 0 0 0
12 30 1 0 0 0 0
13 16 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 33 1 0 0 0 0
15 16 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 23 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 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 23 1 0 0 0 0
22 24 1 0 0 0 0
22 25 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
24 56 1 0 0 0 0
25 27 2 0 0 0 0
25 57 1 0 0 0 0
26 28 1 0 0 0 0
27 58 1 0 0 0 0
27 59 1 0 0 0 0
28 60 1 0 0 0 0
28 61 1 0 0 0 0
28 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3R,4aR,5S,6S,6aS,10aS,10bS)-3-ethenyl-6,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl] acetate
4.2 InChl
InChI=1S/C22H34O6/c1-8-19(5)12-14(24)22(26)20(6)11-9-10-18(3,4)16(20)15(25)17(27-13(2)23)21(22,7)28-19/h8,15-17,25-26H,1,9-12H2,2-7H3/t15-,16-,17-,19-,20-,21+,22-/m0/s1
4.3 InChlKey
PXYAFNGUEZPJBI-OAUGPMCWSA-N
4.4 Canonical SMILES
CC(=O)OC1C(C2C(CCCC2(C3(C1(OC(CC3=O)(C)C=C)C)O)C)(C)C)O
4.5 lsomeric SMILES
CC(=O)O[C@H]1[C@H]([C@@H]2[C@](CCCC2(C)C)([C@@]3([C@@]1(O[C@@](CC3=O)(C)C=C)C)O)C)O
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
