3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 58 0 1 0 0 0 0 0999 V2000
0.4234 -1.5002 1.3988 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2687 -1.1648 -1.0288 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9408 0.2247 -1.7941 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2300 2.6230 -0.0142 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3214 1.5404 -1.4096 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5339 -0.6351 -0.5221 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9401 0.9361 1.1122 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0421 -1.1255 0.1606 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6256 0.2450 -0.3889 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5441 -1.4317 0.1762 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0125 -2.2236 0.2281 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5654 -0.3144 0.0961 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9393 0.5584 -0.2710 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5893 1.2809 0.2927 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7924 -0.6977 -0.7310 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0832 1.1034 -0.0695 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4296 -2.0290 -0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9417 -0.5181 0.6415 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3836 0.9797 1.1702 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3079 1.7339 -1.2478 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2573 -0.4771 -0.4596 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8953 1.2658 1.3093 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7151 0.3790 0.4504 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0194 0.0037 -0.3271 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1192 0.1374 1.9989 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3583 -1.1846 -1.1358 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1739 0.2907 0.4184 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8356 -2.3270 0.7184 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3261 -3.2564 0.1558 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4880 1.1665 1.3803 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6545 -0.8150 -1.8143 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6444 1.8004 0.5592 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9760 -2.1558 0.8911 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7703 -2.8507 -0.6984 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1178 -1.5947 0.7686 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8404 1.8733 1.4980 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1326 0.1962 1.8910 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9687 1.5395 -2.2703 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8840 2.6869 -0.9256 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3860 1.9044 -1.3241 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4942 -0.5394 -2.1954 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0928 2.3087 1.0339 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1863 1.1546 2.3601 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8127 3.2108 0.4960 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2788 1.5337 -1.5682 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0065 1.0957 -0.4011 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8823 -0.4092 -1.3318 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0158 -0.2883 0.0226 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1483 1.2299 1.9461 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3083 -0.1441 2.6796 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0620 -0.1837 2.4560 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3881 -0.9789 -2.2094 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3384 -2.2636 -0.9597 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 11 1 0 0 0 0
2 10 1 0 0 0 0
2 12 1 0 0 0 0
3 9 1 0 0 0 0
3 41 1 0 0 0 0
4 14 1 0 0 0 0
4 44 1 0 0 0 0
5 16 1 0 0 0 0
5 45 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 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 11 1 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
10 12 1 0 0 0 0
10 28 1 0 0 0 0
11 17 1 0 0 0 0
11 29 1 0 0 0 0
12 16 1 0 0 0 0
12 18 1 0 0 0 0
13 15 1 0 0 0 0
13 19 1 0 0 0 0
13 20 1 0 0 0 0
14 16 1 0 0 0 0
14 30 1 0 0 0 0
15 17 1 0 0 0 0
15 21 1 0 0 0 0
15 31 1 0 0 0 0
16 32 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
18 24 1 0 0 0 0
18 25 1 0 0 0 0
18 35 1 0 0 0 0
19 22 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
21 23 2 0 0 0 0
21 26 1 0 0 0 0
22 23 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
23 27 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
26 52 1 0 0 0 0
26 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2R,3R,4S,5S,7S,8R,10S,12S)-2,3,4-trihydroxy-1-methyl-5-propan-2-yl-6,9,15-trioxahexacyclo[10.7.0.02,8.05,7.08,10.013,17]nonadec-13(17)-en-16-one
4.2 InChl
InChI=1S/C20H26O7/c1-8(2)18-13(21)14(22)20(24)17(3)5-4-9-10(7-25-15(9)23)11(17)6-12-19(20,26-12)16(18)27-18/h8,11-14,16,21-22,24H,4-7H2,1-3H3/t11-,12-,13-,14+,16-,17+,18-,19+,20-/m0/s1
4.3 InChlKey
FMCYKVIHEKZEQY-PJNBDVDCSA-N
4.4 Canonical SMILES
CC(C)[C@]12[C@H]([C@H]([C@@]3([C@@]4(CCC5=C([C@@H]4C[C@H]6[C@]3([C@H]1O2)O6)COC5=O)C)O)O)O
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
