3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
80 83 0 1 0 0 0 0 0999 V2000
-1.4305 -2.2724 -0.6675 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4246 0.6127 -1.5559 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3327 -0.0683 0.8335 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1820 -0.6065 0.6288 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6910 0.3784 -3.7338 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9353 1.3362 1.0673 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5164 1.1955 2.3631 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9214 -1.3354 -1.5445 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9041 1.8721 -0.9502 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9956 -0.0350 0.3397 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1997 -1.5833 0.3410 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5411 0.1941 0.9349 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0445 1.6575 0.8358 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0743 0.5856 -1.0907 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0921 2.1447 -0.6469 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0790 -2.2476 1.6929 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3991 -0.4564 2.3390 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8516 -2.3741 -0.7844 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5221 2.0089 -1.1729 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7236 -1.9513 2.3189 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1343 0.5715 1.2026 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5579 1.6178 1.1943 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6088 2.6385 1.8301 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3813 3.5845 -0.9024 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3555 0.7530 0.2347 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8184 1.0465 0.2454 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5842 0.4989 -2.9064 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4676 0.3362 1.4934 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6106 0.9974 1.4910 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0431 0.5423 -3.2465 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5785 1.3756 -0.7956 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2444 -1.5286 -0.3794 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6595 -0.4264 0.9993 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9350 1.5633 -0.2785 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7504 -2.8529 0.1668 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2801 -2.9504 0.0751 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0836 -3.9813 -0.6150 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7880 -2.8409 -1.3569 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0511 -0.4116 0.2525 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4618 -0.0381 -1.7557 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4638 1.5069 -1.3339 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8830 -1.9083 2.3548 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1976 -3.3348 1.6059 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6176 -0.3636 2.7276 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0440 0.0418 3.0691 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3233 -1.8777 -1.6164 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3057 -3.3295 -0.5481 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5547 2.3373 -2.2209 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1937 2.7047 -0.6555 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0554 -2.4763 1.7540 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6932 -2.3494 3.3396 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2416 1.6463 1.0387 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9699 0.4113 2.2713 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7050 1.2915 2.2300 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9547 2.6413 1.1695 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0697 3.5923 1.8625 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6410 2.8770 1.5748 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5976 2.2466 2.8517 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2095 4.3147 -0.3409 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4357 3.7184 -0.6476 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2812 3.8364 -1.9647 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0604 0.8820 -0.8017 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6261 0.0014 1.9419 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2813 1.7338 2.2294 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5606 -0.2897 -2.7622 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1665 0.4472 -4.3291 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4689 1.4974 -2.9292 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2877 1.4895 -1.8256 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8014 -0.2378 -0.0677 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5525 -0.0929 1.5354 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5180 -1.4938 1.1860 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4450 -2.9413 1.2162 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7336 -2.1490 0.6693 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6182 -3.8993 0.5078 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2313 -3.9024 -1.6968 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4576 -4.9573 -0.2881 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0008 -3.9692 -0.4445 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5031 -1.8954 -1.8263 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8828 -2.8818 -1.3568 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4387 -3.6662 -1.9832 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 18 1 0 0 0 0
2 14 1 0 0 0 0
2 27 1 0 0 0 0
3 21 1 0 0 0 0
3 28 1 0 0 0 0
4 25 1 0 0 0 0
4 32 1 0 0 0 0
5 27 2 0 0 0 0
6 29 1 0 0 0 0
6 34 1 0 0 0 0
7 28 2 0 0 0 0
8 32 2 0 0 0 0
9 34 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 14 1 0 0 0 0
10 21 1 0 0 0 0
11 16 1 0 0 0 0
11 18 1 0 0 0 0
12 13 1 0 0 0 0
12 17 1 0 0 0 0
12 39 1 0 0 0 0
13 15 1 0 0 0 0
13 22 1 0 0 0 0
13 23 1 0 0 0 0
14 19 1 0 0 0 0
14 40 1 0 0 0 0
15 19 1 0 0 0 0
15 24 1 0 0 0 0
15 41 1 0 0 0 0
16 20 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 20 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
19 48 1 0 0 0 0
19 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
22 25 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
24 59 1 0 0 0 0
24 60 1 0 0 0 0
24 61 1 0 0 0 0
25 26 1 0 0 0 0
25 62 1 0 0 0 0
26 29 1 0 0 0 0
26 31 2 0 0 0 0
27 30 1 0 0 0 0
28 33 1 0 0 0 0
29 63 1 0 0 0 0
29 64 1 0 0 0 0
30 65 1 0 0 0 0
30 66 1 0 0 0 0
30 67 1 0 0 0 0
31 34 1 0 0 0 0
31 68 1 0 0 0 0
32 35 1 0 0 0 0
33 69 1 0 0 0 0
33 70 1 0 0 0 0
33 71 1 0 0 0 0
35 36 1 0 0 0 0
35 37 1 0 0 0 0
35 72 1 0 0 0 0
36 38 1 0 0 0 0
36 73 1 0 0 0 0
36 74 1 0 0 0 0
37 75 1 0 0 0 0
37 76 1 0 0 0 0
37 77 1 0 0 0 0
38 78 1 0 0 0 0
38 79 1 0 0 0 0
38 80 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S)-2-[(1S,2R,4S,4aR,8aR)-4-acetyloxy-4a-(acetyloxymethyl)-1,2-dimethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxirane]-1-yl]-1-(5-oxo-2H-furan-3-yl)ethyl] (2S)-2-methylbutanoate
4.2 InChl
InChI=1S/C29H42O9/c1-7-17(2)26(33)38-22(21-12-25(32)34-14-21)13-27(6)18(3)11-24(37-20(5)31)29(16-35-19(4)30)23(27)9-8-10-28(29)15-36-28/h12,17-18,22-24H,7-11,13-16H2,1-6H3/t17-,18+,22-,23+,24-,27-,28?,29-/m0/s1
4.3 InChlKey
LJHYCABROUGORR-RHULUVNISA-N
4.4 Canonical SMILES
CCC(C)C(=O)OC(CC1(C(CC(C2(C1CCCC23CO3)COC(=O)C)OC(=O)C)C)C)C4=CC(=O)OC4
4.5 lsomeric SMILES
CC[C@H](C)C(=O)O[C@@H](C[C@]1([C@@H](C[C@@H]([C@@]2([C@@H]1CCCC23CO3)COC(=O)C)OC(=O)C)C)C)C4=CC(=O)OC4
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
