3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 62 0 1 0 0 0 0 0999 V2000
3.9875 -0.1979 0.1769 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6294 -2.2967 -1.6032 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5519 -0.7218 1.7083 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0818 -0.1327 -1.6975 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8381 -0.4884 -0.8121 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9529 -0.0494 2.2370 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7010 4.5106 0.0803 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8412 1.0065 -0.2235 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6976 -0.2074 -0.4684 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5047 0.8006 -1.5655 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3295 0.8820 -0.1363 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0828 -1.5706 -0.5012 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0850 -0.5299 0.4293 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5280 -1.5969 -0.5514 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7311 0.4220 -2.7839 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6392 1.7195 -1.8871 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6198 -0.5512 0.7189 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3312 2.0803 0.5184 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5140 0.0856 -0.3628 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0870 -3.0485 -0.3163 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7681 1.5818 -0.1280 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6384 2.4115 0.4680 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3201 -1.8395 1.0487 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7761 -0.7458 -0.2644 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9512 -0.1150 1.5326 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5488 -1.9641 0.5368 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0990 3.7125 1.0779 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3532 -0.1157 2.0618 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5457 -3.0416 0.7066 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2403 1.7831 0.4195 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0466 0.9572 -1.1586 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4008 -2.1152 0.3964 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1591 -1.4093 -1.5571 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7914 -0.0992 -2.6751 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4776 1.3319 -3.3434 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3601 -0.1805 -3.4495 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3678 1.2179 -2.5332 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2776 2.6109 -2.4117 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1725 2.0707 -0.9966 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7642 0.0096 1.6579 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3430 2.7760 1.0154 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6713 -3.7483 -0.9243 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2121 -3.3419 0.7307 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9532 -3.2028 -0.6134 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0864 -2.1274 -2.3901 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3408 0.0421 2.2712 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6190 1.6666 0.5630 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0841 2.0595 -1.0643 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8942 -2.5673 1.7276 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7176 0.2875 -2.3013 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2687 4.2852 1.5039 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8186 3.5350 1.8846 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8984 0.7464 1.6693 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8537 -1.0472 1.7855 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3285 -0.0441 3.1530 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1675 -3.8375 1.3562 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7961 -3.4872 -0.2612 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4638 -2.6487 1.1543 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5935 4.1621 -0.0850 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 25 1 0 0 0 0
2 12 1 0 0 0 0
2 45 1 0 0 0 0
3 13 1 0 0 0 0
3 46 1 0 0 0 0
4 19 1 0 0 0 0
4 50 1 0 0 0 0
5 24 2 0 0 0 0
6 25 2 0 0 0 0
7 27 1 0 0 0 0
7 59 1 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
8 30 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
11 13 1 0 0 0 0
11 18 1 0 0 0 0
11 31 1 0 0 0 0
12 14 1 0 0 0 0
12 32 1 0 0 0 0
13 14 1 0 0 0 0
13 17 1 0 0 0 0
14 20 1 0 0 0 0
14 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 19 1 0 0 0 0
17 23 1 0 0 0 0
17 40 1 0 0 0 0
18 22 2 0 0 0 0
18 41 1 0 0 0 0
19 21 1 0 0 0 0
19 24 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
21 22 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
22 27 1 0 0 0 0
23 26 2 0 0 0 0
23 49 1 0 0 0 0
24 26 1 0 0 0 0
25 28 1 0 0 0 0
26 29 1 0 0 0 0
27 51 1 0 0 0 0
27 52 1 0 0 0 0
28 53 1 0 0 0 0
28 54 1 0 0 0 0
28 55 1 0 0 0 0
29 56 1 0 0 0 0
29 57 1 0 0 0 0
29 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,2S,6R,10S,11R,13S,14R,15R)-1,6,14-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] acetate
4.2 InChl
InChI=1S/C22H30O7/c1-10-6-15-20(27,17(10)25)8-13(9-23)7-14-16-19(4,5)22(16,29-12(3)24)18(26)11(2)21(14,15)28/h6-7,11,14-16,18,23,26-28H,8-9H2,1-5H3/t11-,14+,15-,16-,18-,20-,21-,22-/m1/s1
4.3 InChlKey
SDSVJYOOAPRSDA-RPCQODIISA-N
4.4 Canonical SMILES
CC1C(C2(C(C2(C)C)C3C1(C4C=C(C(=O)C4(CC(=C3)CO)O)C)O)OC(=O)C)O
4.5 lsomeric SMILES
C[C@@H]1[C@H]([C@@]2([C@@H](C2(C)C)[C@H]3[C@]1([C@@H]4C=C(C(=O)[C@]4(CC(=C3)CO)O)C)O)OC(=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
