3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 61 0 1 0 0 0 0 0999 V2000
-2.8528 -1.2754 -1.2122 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0365 -3.7983 0.4154 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0163 -1.3139 1.2067 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2870 0.9864 0.5663 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8258 -2.7590 0.2509 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8228 2.6672 0.1752 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6297 -1.2492 -0.3743 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2155 -2.2138 -1.2369 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6358 -0.4934 -1.2576 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4529 -2.8662 -0.5822 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5308 -1.9142 0.0174 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9583 0.9553 -0.8243 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5699 -1.9503 0.5465 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9039 -0.7957 -0.9882 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7698 -2.7273 0.4292 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8854 -2.0744 -0.1085 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8404 1.9425 -1.1600 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0072 0.1902 -0.5760 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3877 -2.3346 1.8117 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0301 2.3967 -0.2338 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6907 1.0121 0.6414 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8293 2.3920 -2.5993 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0804 3.4626 -0.4016 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5151 2.9265 -0.5269 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0645 2.2049 0.6886 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2390 1.8947 0.9233 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9290 2.9197 2.0086 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4790 1.8148 2.4005 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0137 -0.5404 0.1479 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4351 -3.0182 -1.6083 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5603 -1.6784 -2.1306 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3166 -0.4893 -2.3057 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9397 -3.4600 -1.3677 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8499 1.2473 -1.3973 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0143 -0.1939 -1.2081 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2104 -1.2615 -1.9339 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5020 -3.5439 1.1093 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2733 -3.1583 -0.4421 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4873 -2.1119 0.9820 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2207 0.8511 -1.4249 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9483 -0.3444 -0.4023 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4251 -4.4270 -0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8064 -2.0274 1.8329 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4362 -2.1860 2.3085 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1812 -2.7974 2.3887 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0395 2.0041 0.7789 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0508 0.5831 1.5755 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8666 4.0880 -1.2750 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0061 4.1497 0.4505 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8601 1.5306 -3.2736 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0643 2.9590 -2.8703 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7040 3.0181 -2.8031 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1767 3.7800 -0.7259 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5620 2.2954 -1.4209 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3068 3.9441 1.9253 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4960 2.4288 2.8070 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8824 2.9556 2.3256 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8284 0.8136 2.6652 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5587 2.0564 2.9383 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2487 2.5386 2.6829 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 16 1 0 0 0 0
2 10 1 0 0 0 0
2 42 1 0 0 0 0
3 11 1 0 0 0 0
3 43 1 0 0 0 0
4 12 1 0 0 0 0
4 26 1 0 0 0 0
5 16 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 29 1 0 0 0 0
8 10 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 12 1 0 0 0 0
9 32 1 0 0 0 0
10 11 1 0 0 0 0
10 33 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
12 17 1 0 0 0 0
12 34 1 0 0 0 0
13 16 1 0 0 0 0
13 19 2 0 0 0 0
14 18 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
17 20 2 0 0 0 0
17 22 1 0 0 0 0
18 21 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 23 1 0 0 0 0
20 46 1 0 0 0 0
21 25 2 0 0 0 0
21 47 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
23 24 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
24 25 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
25 27 1 0 0 0 0
26 28 1 0 0 0 0
27 55 1 0 0 0 0
27 56 1 0 0 0 0
27 57 1 0 0 0 0
28 58 1 0 0 0 0
28 59 1 0 0 0 0
28 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3aR,5S,6R,9Z,13E,15S,15aR)-5,6-dihydroxy-6,10,14-trimethyl-3-methylidene-2-oxo-4,5,7,8,11,12,15,15a-octahydro-3aH-cyclotetradeca[b]furan-15-yl] acetate
4.2 InChl
InChI=1S/C22H32O6/c1-13-8-6-10-14(2)19(27-16(4)23)20-17(15(3)21(25)28-20)12-18(24)22(5,26)11-7-9-13/h9-10,17-20,24,26H,3,6-8,11-12H2,1-2,4-5H3/b13-9-,14-10+/t17-,18+,19+,20-,22-/m1/s1
4.3 InChlKey
LOBTUTHTMBAWQV-XGMFOMOQSA-N
4.4 Canonical SMILES
C/C/1=C/CC[C@@]([C@H](C[C@H]2[C@H]([C@H](/C(=C/CC1)/C)OC(=O)C)OC(=O)C2=C)O)(C)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
