3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
68 69 0 1 0 0 0 0 0999 V2000
-0.3004 -1.8815 -1.2754 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7530 -0.3733 0.3860 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6755 1.2878 1.2506 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7984 -3.5882 -0.8510 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8188 -1.1369 1.0542 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8514 1.3103 0.5748 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7087 2.2367 -0.9526 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1512 3.1173 0.5088 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5355 -0.4395 1.7852 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2133 -0.8119 0.2985 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1122 -1.9013 0.1057 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2198 -0.1645 2.5560 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1442 -1.5492 0.9341 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8209 -1.2783 2.4037 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5055 -1.0709 -0.5064 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3753 0.8640 1.7750 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3490 -1.5036 2.5598 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5517 -3.3458 0.3807 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4705 0.0759 -0.4044 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6166 0.7637 0.9106 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1861 0.5416 -1.4365 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2638 -2.7831 -1.6015 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1090 -0.2952 0.5165 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1110 -0.0799 -2.8006 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1108 1.7155 -1.2971 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6354 0.9968 -0.1085 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5901 -2.6488 -3.0581 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6758 2.1885 0.0923 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9735 0.7698 -1.5847 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3823 3.5403 0.1805 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4820 2.7258 -0.6023 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4264 2.7178 -1.7942 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7837 0.0958 -0.1549 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2234 0.7760 2.2051 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4306 -0.0154 3.6227 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8670 -2.3677 0.9417 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4710 -2.1959 2.8881 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7271 -0.9672 2.9375 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2017 -1.2478 -1.5426 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0008 -1.9879 -0.1697 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6871 1.1223 2.7947 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7929 1.7098 1.3965 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7588 -2.3857 2.8140 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6933 -1.0968 3.5192 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2420 -1.8335 2.0225 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2391 -3.9756 0.8013 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3638 -3.4016 1.1035 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9308 -3.8389 -0.5230 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0859 -0.0159 -3.2980 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8644 -1.1448 -2.7859 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3812 0.4507 -3.4201 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3513 2.1221 -2.2873 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6595 2.5537 -0.7565 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0612 1.4211 -0.8408 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9414 -1.6355 -3.2683 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3864 -3.3524 -3.3173 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7075 -2.8830 -3.6585 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1780 2.0459 1.0619 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3953 1.6722 -2.0397 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7340 -0.0139 -1.6863 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0989 0.4546 -2.1628 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6431 1.4387 1.5164 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9668 3.7357 -0.7249 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0444 3.6077 1.0486 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6545 4.3555 0.2576 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4854 1.7086 -2.2101 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4311 3.0210 -1.4858 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0587 3.4223 -2.5439 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 22 1 0 0 0 0
2 13 1 0 0 0 0
2 23 1 0 0 0 0
3 20 2 0 0 0 0
4 22 2 0 0 0 0
5 23 2 0 0 0 0
6 26 1 0 0 0 0
6 62 1 0 0 0 0
7 28 1 0 0 0 0
7 31 1 0 0 0 0
8 31 2 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 16 1 0 0 0 0
9 17 1 0 0 0 0
10 11 1 0 0 0 0
10 15 1 0 0 0 0
10 33 1 0 0 0 0
11 13 1 0 0 0 0
11 18 1 0 0 0 0
12 14 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 14 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 19 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 20 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
17 45 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 20 1 0 0 0 0
19 21 2 0 0 0 0
21 24 1 0 0 0 0
21 25 1 0 0 0 0
22 27 1 0 0 0 0
23 26 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
25 52 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
26 28 1 0 0 0 0
26 29 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 30 1 0 0 0 0
28 58 1 0 0 0 0
29 59 1 0 0 0 0
29 60 1 0 0 0 0
29 61 1 0 0 0 0
30 63 1 0 0 0 0
30 64 1 0 0 0 0
30 65 1 0 0 0 0
31 32 1 0 0 0 0
32 66 1 0 0 0 0
32 67 1 0 0 0 0
32 68 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,2R,4aR,8aR)-1-acetyloxy-1,4a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] (2S,3S)-3-acetyloxy-2-hydroxy-2-methylbutanoate
4.2 InChl
InChI=1S/C24H36O8/c1-13(2)17-11-19-22(6,12-18(17)27)10-9-20(24(19,8)32-16(5)26)31-21(28)23(7,29)14(3)30-15(4)25/h14,19-20,29H,9-12H2,1-8H3/t14-,19+,20+,22+,23-,24-/m0/s1
4.3 InChlKey
LUNCZNVVYHFMOQ-MGXPNDFJSA-N
4.4 Canonical SMILES
C[C@@H]([C@@](C)(C(=O)O[C@@H]1CC[C@@]2(CC(=O)C(=C(C)C)C[C@H]2[C@]1(C)OC(=O)C)C)O)OC(=O)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
