3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 69 0 1 0 0 0 0 0999 V2000
-3.4993 -1.0679 -1.1372 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0851 -2.4795 0.0185 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6666 -2.9933 -0.0400 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6681 1.8371 1.0103 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6987 -2.0815 -1.9933 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4474 0.8541 0.4579 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0151 -0.3014 1.9454 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9613 -2.1798 1.1100 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9407 0.8955 0.0212 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2459 -0.2049 -0.8353 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5292 0.8435 0.0320 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3093 -0.1266 -0.5588 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9803 1.2839 -0.7002 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3869 2.2874 -0.3322 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0933 -0.5991 0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9839 1.4696 1.3835 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1062 2.4176 -0.1544 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8020 -1.5201 -0.2707 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6120 -0.7411 0.3688 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5919 -0.1417 -2.3352 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1175 1.6625 -1.1496 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2749 -1.6726 -0.0865 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4867 1.6140 1.5389 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2840 1.0850 0.1147 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1555 -1.1759 -1.3046 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3580 1.6697 -2.1451 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2681 0.6096 0.7320 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1000 -0.1649 -0.2058 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3685 -1.2842 -0.8646 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8916 -1.6183 1.6117 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5667 3.5845 0.3364 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4471 0.2571 -0.7889 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3346 -1.0191 1.0068 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3078 -0.9992 3.1601 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6300 0.7003 1.0621 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4110 -0.4266 0.4992 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6135 2.5408 -1.3740 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8952 3.0448 0.2751 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6130 0.8496 2.2129 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5346 2.4569 1.5390 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6290 -0.4328 -2.5302 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0029 -0.8313 -2.9373 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4434 0.8527 -2.7590 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9637 2.7372 -0.9995 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1924 1.5277 -1.2885 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6680 1.4008 -2.1079 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7714 1.5199 2.5920 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7878 2.6115 1.1970 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4801 1.9057 -2.7531 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9153 0.8900 -2.6715 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0028 2.5579 -2.1520 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4384 -1.4089 -0.6603 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9875 -2.2643 -1.1706 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2743 -0.6081 -1.7219 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6840 -2.6757 1.4210 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9420 -1.5518 1.9206 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2814 -1.3038 2.4665 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6206 3.8256 0.3943 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8875 4.3697 0.6548 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8804 -3.5523 -0.1631 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3127 0.7427 -1.7623 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0931 -0.6123 -0.9598 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9858 0.9566 -0.1402 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8500 -0.3179 3.8211 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3804 -1.3042 3.6540 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9409 -1.8676 2.9546 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
1 28 1 0 0 0 0
2 18 2 0 0 0 0
3 22 1 0 0 0 0
3 60 1 0 0 0 0
4 24 2 0 0 0 0
5 25 2 0 0 0 0
6 27 2 0 0 0 0
7 33 1 0 0 0 0
7 34 1 0 0 0 0
8 33 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
9 35 1 0 0 0 0
10 12 1 0 0 0 0
10 18 1 0 0 0 0
10 20 1 0 0 0 0
11 15 1 0 0 0 0
11 16 1 0 0 0 0
11 21 1 0 0 0 0
12 13 1 0 0 0 0
12 25 1 0 0 0 0
12 36 1 0 0 0 0
13 17 1 0 0 0 0
13 24 1 0 0 0 0
13 26 1 0 0 0 0
14 17 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 22 2 0 0 0 0
16 23 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 31 2 0 0 0 0
18 22 1 0 0 0 0
19 27 1 0 0 0 0
19 29 1 0 0 0 0
19 30 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
23 27 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
24 28 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
28 32 1 0 0 0 0
28 33 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
30 55 1 0 0 0 0
30 56 1 0 0 0 0
30 57 1 0 0 0 0
31 58 1 0 0 0 0
31 59 1 0 0 0 0
32 61 1 0 0 0 0
32 62 1 0 0 0 0
32 63 1 0 0 0 0
34 64 1 0 0 0 0
34 65 1 0 0 0 0
34 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (2R,4aS,4bR,10aR,10bR,12aR)-6-hydroxy-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,5,8-tetraoxo-9,10,10b,11-tetrahydro-4aH-naphtho[1,2-h]isochromene-2-carboxylate
4.2 InChl
InChI=1S/C26H32O8/c1-12-11-13-23(4)10-9-14(27)22(2,3)16(23)15(28)18(29)25(13,6)17-19(30)34-26(7,21(32)33-8)20(31)24(12,17)5/h13,17,28H,1,9-11H2,2-8H3/t13-,17-,23-,24+,25-,26-/m1/s1
4.3 InChlKey
GTEJJXOFLPCZGJ-DOFPOEDPSA-N
4.4 Canonical SMILES
CC1(C(=O)CCC2(C1=C(C(=O)C3(C2CC(=C)C4(C3C(=O)OC(C4=O)(C)C(=O)OC)C)C)O)C)C
4.5 lsomeric SMILES
C[C@]12CCC(=O)C(C1=C(C(=O)[C@@]3([C@@H]2CC(=C)[C@]4([C@H]3C(=O)O[C@@](C4=O)(C)C(=O)OC)C)C)O)(C)C
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
