3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 67 0 1 0 0 0 0 0999 V2000
0.3171 0.0556 -2.3415 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4820 0.8588 0.8379 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1762 2.2736 0.1561 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1720 0.8384 1.0128 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0682 0.9193 1.9373 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6483 -0.6688 -0.0492 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8964 -0.6602 -0.0504 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3996 -0.9462 -0.4489 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3238 0.5120 -0.9744 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0700 -2.1956 0.2607 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2856 0.3262 -0.4666 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2428 1.7742 -0.9475 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0476 -1.9676 -0.2580 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6854 1.4180 -1.3496 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0155 -3.2658 0.6377 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8396 -3.2716 -0.3195 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7519 -0.2583 1.4422 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1265 0.8962 -0.6134 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0663 -2.8397 -0.7433 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8913 -1.8748 1.5261 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7552 2.9060 -1.8676 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0173 -0.3343 -0.5965 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4235 0.0264 -0.2533 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2600 1.9815 0.9126 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5385 -0.1174 -0.9651 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8211 0.6372 1.0210 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8282 2.8258 2.0731 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 0.3834 -0.2297 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.8033 -0.2321 0.6571 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3356 -1.2372 -1.5102 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2684 0.0581 -0.8735 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2535 2.1868 0.0680 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5973 -2.1581 0.6051 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4937 -1.9892 -1.2021 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6961 1.0662 -2.3902 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2877 2.3317 -1.3518 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6403 -3.1038 1.6554 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4729 -4.2634 0.6536 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1961 -3.4407 -1.3432 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1758 -4.1141 -0.0892 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1613 -1.0136 2.1144 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2410 0.6876 1.6792 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2954 -0.1434 1.7385 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1503 1.4311 0.3418 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5399 1.5818 -1.3636 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5620 -3.1660 -1.6594 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5545 -3.7200 -0.3084 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8577 -2.1397 -1.0307 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7790 -1.2763 1.2955 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2527 -2.7971 1.9977 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3056 -1.3414 2.2784 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2221 3.2876 -1.5598 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6957 2.5942 -2.9147 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4467 3.7555 -1.8211 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2359 0.6537 -2.8707 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8338 -0.9735 0.2490 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0319 -0.8559 -1.5571 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5808 -0.5405 -1.9588 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4828 3.6986 2.1501 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8025 3.1700 1.9197 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9066 2.2505 2.9990 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1770 1.2256 -0.7588 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2942 0.5881 0.1243 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5016 -1.0710 0.7212 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5438 0.0781 1.6736 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 55 1 0 0 0 0
2 11 1 0 0 0 0
2 24 1 0 0 0 0
3 24 2 0 0 0 0
4 26 1 0 0 0 0
4 28 1 0 0 0 0
5 26 2 0 0 0 0
6 28 1 0 0 0 0
6 29 1 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 17 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 12 1 0 0 0 0
9 18 1 0 0 0 0
10 15 1 0 0 0 0
10 19 1 0 0 0 0
10 20 1 0 0 0 0
11 14 1 0 0 0 0
11 31 1 0 0 0 0
12 14 1 0 0 0 0
12 21 1 0 0 0 0
12 32 1 0 0 0 0
13 16 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 16 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 22 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
22 23 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
23 25 2 0 0 0 0
23 26 1 0 0 0 0
24 27 1 0 0 0 0
25 28 1 0 0 0 0
25 58 1 0 0 0 0
27 59 1 0 0 0 0
27 60 1 0 0 0 0
27 61 1 0 0 0 0
28 62 1 0 0 0 0
29 63 1 0 0 0 0
29 64 1 0 0 0 0
29 65 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,3R,4R,4aS,8aS)-4-hydroxy-4-[2-(2-methoxy-5-oxo-2H-furan-4-yl)ethyl]-3,4a,8,8-tetramethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate
4.2 InChl
InChI=1S/C23H36O6/c1-14-12-17(28-15(2)24)19-21(3,4)9-7-10-22(19,5)23(14,26)11-8-16-13-18(27-6)29-20(16)25/h13-14,17-19,26H,7-12H2,1-6H3/t14-,17-,18?,19+,22+,23-/m1/s1
4.3 InChlKey
JCLASDLCCPVVAB-AJIAUDRRSA-N
4.4 Canonical SMILES
C[C@@H]1C[C@H]([C@@H]2[C@@]([C@]1(CCC3=CC(OC3=O)OC)O)(CCCC2(C)C)C)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
