3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
63 65 0 1 0 0 0 0 0999 V2000
2.4764 -0.9286 0.2142 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8640 0.4824 -1.5376 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1640 -2.0347 0.1602 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2392 1.7375 -2.1517 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0654 -2.4402 1.3737 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9524 3.0444 0.1337 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9557 -3.5080 -1.1461 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5846 1.5121 0.2254 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6400 0.3438 0.5268 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8439 0.8919 -0.1523 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1698 0.7394 0.2859 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2089 -0.3837 0.6557 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2192 -1.0033 -0.1180 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1330 2.4390 -0.9139 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1829 -1.5049 0.2962 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3799 2.2702 0.3329 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4959 3.0727 -0.6164 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4669 2.4060 1.5069 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0393 1.8466 -0.1276 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0320 0.1456 1.4325 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7782 0.2113 -1.0360 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2858 -0.1997 2.1834 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6366 -0.0954 0.1160 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3633 1.2529 -0.5573 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3321 0.0786 1.4723 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5849 -0.8636 -0.7726 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9056 -3.2407 -0.4225 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3020 -2.0506 -1.3199 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9741 -4.2210 -0.0439 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5746 0.1544 1.6070 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2221 -0.8476 -1.2045 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4254 3.2559 -1.1018 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6187 -2.0725 -0.5329 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2253 2.6353 1.3546 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4289 2.5197 0.1209 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0393 3.2352 -1.5560 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3479 4.0665 -0.1753 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3505 3.4657 1.2525 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3369 2.3270 2.1630 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3903 2.1577 2.1298 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0864 0.4238 1.3179 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9857 -0.9469 1.4589 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7012 0.5153 2.4098 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9067 -0.8746 -1.0321 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7795 0.6297 -1.1970 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1842 0.4669 -1.9129 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7942 -1.0489 2.6557 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8599 0.6850 2.4611 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3044 -0.1004 2.6528 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3245 1.1644 -1.6509 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1641 1.9691 -0.3343 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5608 -0.1812 -1.6726 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3393 1.5720 -2.4779 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5733 -2.0836 2.0141 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3788 0.3860 1.3571 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8601 0.8551 2.0788 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3105 -0.8510 2.0524 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5551 -0.4188 -0.9839 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0405 -2.5356 -1.9510 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3669 -2.5787 -1.1790 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9798 -4.3614 1.0399 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7682 -5.1840 -0.5197 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9461 -3.8616 -0.3911 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 10 1 0 0 0 0
2 52 1 0 0 0 0
3 13 1 0 0 0 0
3 27 1 0 0 0 0
4 14 1 0 0 0 0
4 53 1 0 0 0 0
5 15 1 0 0 0 0
5 54 1 0 0 0 0
6 19 2 0 0 0 0
7 27 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 30 1 0 0 0 0
10 12 1 0 0 0 0
10 19 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 31 1 0 0 0 0
14 17 1 0 0 0 0
14 32 1 0 0 0 0
15 33 1 0 0 0 0
16 17 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
19 24 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
20 43 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 24 1 0 0 0 0
23 25 1 0 0 0 0
23 26 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
25 55 1 0 0 0 0
25 56 1 0 0 0 0
25 57 1 0 0 0 0
26 28 2 0 0 0 0
26 58 1 0 0 0 0
27 29 1 0 0 0 0
28 59 1 0 0 0 0
28 60 1 0 0 0 0
29 61 1 0 0 0 0
29 62 1 0 0 0 0
29 63 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3R,4aR,5S,6S,10S,10aR,10bS)-3-ethenyl-5,10,10b-trihydroxy-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/C22H34O7/c1-8-19(5)11-14(25)22(27)20(6)13(24)9-10-18(3,4)16(20)15(28-12(2)23)17(26)21(22,7)29-19/h8,13,15-17,24,26-27H,1,9-11H2,2-7H3/t13-,15-,16?,17-,19-,20-,21+,22-/m0/s1
4.3 InChlKey
CLOQVZCSBYBUPB-VDCUXWMXSA-N
4.4 Canonical SMILES
CC(=O)OC1C2C(CCC(C2(C3(C(=O)CC(OC3(C1O)C)(C)C=C)O)C)O)(C)C
4.5 lsomeric SMILES
CC(=O)O[C@@H]1[C@@H]([C@@]2([C@](C(=O)C[C@](O2)(C)C=C)([C@@]3(C1C(CC[C@@H]3O)(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
