3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
68 72 0 1 0 0 0 0 0999 V2000
3.2057 -1.6001 -0.0278 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4161 -3.7815 -0.2462 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4513 1.0903 0.2248 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5917 -0.0226 2.1185 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1787 3.0340 -0.9762 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8268 0.0376 -0.5053 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4629 -0.4682 -0.2533 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9660 -0.9559 -0.0653 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6022 0.9596 0.3786 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5232 -0.5258 0.0959 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1199 1.4312 0.1041 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0634 1.5510 0.3836 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5393 1.9384 -0.1523 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6870 -2.3827 -0.5864 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8211 -1.9734 -0.3680 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4030 -1.4463 0.5360 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3523 -2.9142 -0.0648 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6921 0.1939 -2.0391 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1255 0.4273 0.5030 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8969 -0.5086 -1.7365 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7704 0.3485 -0.1455 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5979 -0.7941 1.2372 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1264 -2.4854 0.2719 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2099 2.4814 1.6169 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3973 2.4082 -0.8549 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0022 -0.2911 0.5024 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2377 0.5036 0.2349 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5727 0.0659 0.7034 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3168 1.6472 -0.4410 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7285 2.0317 -0.4485 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8560 -1.0295 1.0303 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3426 0.8175 1.4410 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3889 -0.5636 1.1886 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4166 2.1765 -0.2869 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9588 1.3982 1.1900 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6390 2.9075 0.3497 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6785 2.1336 -1.2199 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6810 -2.4122 -1.6804 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4714 -3.0764 -0.2661 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9756 -1.9708 -1.4553 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8427 -1.9820 1.3132 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7741 -2.2278 -0.1404 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4301 -3.0671 1.0194 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1701 -3.9011 -0.5065 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5151 -0.7550 -2.5503 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1365 0.8603 -2.2999 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5684 0.6465 -2.4988 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4822 0.1177 -0.4858 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0183 0.7994 1.0219 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5390 0.3463 -2.3088 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9842 -0.5099 -1.8483 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5535 -1.4163 -2.2402 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6088 1.3511 0.2648 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9346 0.4367 -1.2256 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3977 -1.5357 1.3489 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3067 -0.5081 2.2556 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0176 -2.5743 1.3604 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2156 2.9148 1.6692 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0393 1.9367 2.5520 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5005 3.3146 1.5823 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2806 1.8502 -1.7869 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4364 2.7569 -0.8165 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7654 3.3004 -0.9164 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8605 -0.3613 1.5888 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9674 -4.2357 0.4133 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8659 -0.8937 0.2642 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5405 2.2243 -0.9123 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3103 -0.6320 2.3582 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
1 26 1 0 0 0 0
2 23 1 0 0 0 0
2 65 1 0 0 0 0
3 28 1 0 0 0 0
3 30 1 0 0 0 0
4 28 1 0 0 0 0
4 68 1 0 0 0 0
5 30 2 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 18 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 16 1 0 0 0 0
7 20 1 0 0 0 0
8 14 1 0 0 0 0
8 31 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
9 32 1 0 0 0 0
10 15 1 0 0 0 0
10 21 1 0 0 0 0
10 33 1 0 0 0 0
11 13 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 19 1 0 0 0 0
12 24 1 0 0 0 0
12 25 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 17 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 17 1 0 0 0 0
15 23 1 0 0 0 0
15 40 1 0 0 0 0
16 22 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 22 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
21 26 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
23 57 1 0 0 0 0
24 58 1 0 0 0 0
24 59 1 0 0 0 0
24 60 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
25 63 1 0 0 0 0
26 27 1 0 0 0 0
26 64 1 0 0 0 0
27 28 1 0 0 0 0
27 29 2 0 0 0 0
28 66 1 0 0 0 0
29 30 1 0 0 0 0
29 67 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-3-[(1S,3R,4aR,4bS,6aS,10aS,10bS,12aS)-1-hydroxy-4b,7,7,10a-tetramethyl-1,3,4,4a,5,6,6a,8,9,10,10b,11,12,12a-tetradecahydronaphtho[2,1-f]isochromen-3-yl]-2-hydroxy-2H-furan-5-one
4.2 InChl
InChI=1S/C25H38O5/c1-23(2)9-5-10-25(4)18(23)8-11-24(3)16-13-17(15-12-20(26)30-22(15)28)29-21(27)14(16)6-7-19(24)25/h12,14,16-19,21-22,27-28H,5-11,13H2,1-4H3/t14-,16+,17+,18-,19-,21-,22+,24-,25-/m0/s1
4.3 InChlKey
KBXIJAUSPXZGMP-BBFMFJFNSA-N
4.4 Canonical SMILES
C[C@]12CCCC([C@@H]1CC[C@@]3([C@@H]2CC[C@H]4[C@H]3C[C@@H](O[C@@H]4O)C5=CC(=O)O[C@H]5O)C)(C)C
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
