3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
93 96 0 1 0 0 0 0 0999 V2000
3.8600 -0.3353 -1.9522 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9588 -1.7098 0.4614 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9516 2.1121 -0.3995 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5496 0.9614 0.1210 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8425 -0.4307 -0.5891 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3728 -3.9278 0.1894 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5029 4.3682 -0.2981 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5948 -0.8607 1.3570 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4186 2.5704 1.5330 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1226 -2.4771 -1.3737 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1046 -3.0525 1.8385 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3271 0.0919 0.0087 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6071 0.2178 -1.5168 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7851 0.4354 0.2114 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2097 0.1741 1.6798 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5797 -1.3480 0.5414 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4431 1.8263 -0.4259 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6340 -1.2616 2.1682 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3166 1.5643 -2.1218 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6806 -0.9704 -2.4618 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1258 -1.5481 1.9832 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8587 1.9148 -1.9007 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2850 1.0858 0.7247 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3467 0.1990 1.6490 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6354 1.2626 2.6865 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2745 -1.5900 3.6286 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9218 -0.8877 0.7595 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3516 -1.1998 1.0503 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2089 -3.0394 0.2838 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2894 3.4326 -0.3347 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5453 1.7665 0.6193 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3936 -0.1531 1.0319 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6884 -3.2691 0.2178 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8686 -2.3881 1.3507 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7771 3.5711 -0.3078 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6898 -1.4044 -1.5371 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8294 1.5266 -0.1153 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3039 -2.1803 1.5491 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3067 -0.9463 -2.8477 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5601 3.0684 -1.4842 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2911 4.1750 0.7797 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7811 -1.3628 -2.9503 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4914 -1.5366 -3.9949 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7351 4.4287 1.0763 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9673 -2.8735 -2.8888 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3210 -0.3094 -0.4319 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9828 -2.0335 -0.0736 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9808 2.5951 0.1379 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1861 -2.0463 1.5629 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5271 1.5668 -3.1983 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9617 2.3348 -1.6861 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4599 -1.9711 -2.1218 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4446 -0.8173 -3.5085 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7299 -0.9469 2.6719 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3341 -2.5841 2.2836 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6609 2.9180 -2.2965 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2248 1.2388 -2.4904 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3835 0.8737 1.7901 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9532 2.1221 0.6218 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7428 1.1845 1.4058 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7129 0.0336 2.6714 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0788 1.1789 3.6272 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4349 2.2679 2.3040 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6916 1.2063 2.9486 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7908 -0.9318 4.3341 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5686 -2.6177 3.8725 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8008 -1.5230 3.8111 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4156 -1.8416 0.8525 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2288 0.6220 1.7855 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5127 0.3049 0.0474 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1119 -2.7128 -0.6223 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8841 -4.3342 0.0647 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1531 -2.9603 1.1575 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3627 -3.3339 1.4384 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1330 0.4835 0.0037 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6116 2.1680 0.3004 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7008 1.7716 -1.1725 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2318 0.1465 -2.9075 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0395 3.3199 -2.4148 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6603 1.9804 -1.4377 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5581 3.5072 -1.5537 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6101 4.5137 1.5596 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3476 -0.9062 -2.1307 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2096 -0.9829 -3.8851 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4059 -2.6268 -3.9468 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9277 -1.2686 -4.9628 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4691 -1.1409 -3.9721 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9322 5.5049 1.0708 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9749 4.0436 2.0728 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4161 3.9484 0.3705 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4996 -3.3820 -3.7361 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0368 -3.1081 -2.9268 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5785 -3.3013 -1.9607 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 20 1 0 0 0 0
2 16 1 0 0 0 0
2 29 1 0 0 0 0
3 17 1 0 0 0 0
3 30 1 0 0 0 0
4 23 1 0 0 0 0
4 31 1 0 0 0 0
5 27 1 0 0 0 0
5 36 1 0 0 0 0
6 29 2 0 0 0 0
7 30 2 0 0 0 0
8 32 1 0 0 0 0
8 38 1 0 0 0 0
9 31 2 0 0 0 0
10 36 2 0 0 0 0
11 38 2 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 16 1 0 0 0 0
12 23 1 0 0 0 0
13 19 1 0 0 0 0
13 20 1 0 0 0 0
14 15 1 0 0 0 0
14 17 1 0 0 0 0
14 46 1 0 0 0 0
15 18 1 0 0 0 0
15 24 1 0 0 0 0
15 25 1 0 0 0 0
16 21 1 0 0 0 0
16 47 1 0 0 0 0
17 22 1 0 0 0 0
17 48 1 0 0 0 0
18 21 1 0 0 0 0
18 26 1 0 0 0 0
18 49 1 0 0 0 0
19 22 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
24 27 1 0 0 0 0
24 60 1 0 0 0 0
24 61 1 0 0 0 0
25 62 1 0 0 0 0
25 63 1 0 0 0 0
25 64 1 0 0 0 0
26 65 1 0 0 0 0
26 66 1 0 0 0 0
26 67 1 0 0 0 0
27 28 1 0 0 0 0
27 68 1 0 0 0 0
28 32 1 0 0 0 0
28 34 2 0 0 0 0
29 33 1 0 0 0 0
30 35 1 0 0 0 0
31 37 1 0 0 0 0
32 69 1 0 0 0 0
32 70 1 0 0 0 0
33 71 1 0 0 0 0
33 72 1 0 0 0 0
33 73 1 0 0 0 0
34 38 1 0 0 0 0
34 74 1 0 0 0 0
35 40 1 0 0 0 0
35 41 2 0 0 0 0
36 39 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
39 42 1 0 0 0 0
39 43 1 0 0 0 0
39 78 1 0 0 0 0
40 79 1 0 0 0 0
40 80 1 0 0 0 0
40 81 1 0 0 0 0
41 44 1 0 0 0 0
41 82 1 0 0 0 0
42 45 1 0 0 0 0
42 83 1 0 0 0 0
42 84 1 0 0 0 0
43 85 1 0 0 0 0
43 86 1 0 0 0 0
43 87 1 0 0 0 0
44 88 1 0 0 0 0
44 89 1 0 0 0 0
44 90 1 0 0 0 0
45 91 1 0 0 0 0
45 92 1 0 0 0 0
45 93 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S)-2-[(1S,2R,4S,4aR,5R,8R,8aR)-4-acetyloxy-4a-(acetyloxymethyl)-1,2-dimethyl-8-[(E)-2-methylbut-2-enoyl]oxyspiro[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/C34H48O11/c1-9-19(3)30(38)44-25-11-12-33(17-42-33)34(18-41-22(6)35)27(43-23(7)36)13-21(5)32(8,29(25)34)15-26(24-14-28(37)40-16-24)45-31(39)20(4)10-2/h9,14,20-21,25-27,29H,10-13,15-18H2,1-8H3/b19-9+/t20-,21+,25+,26-,27-,29+,32-,33-,34+/m0/s1
4.3 InChlKey
JTNPKPFJZRMAJE-FKSBINAYSA-N
4.4 Canonical SMILES
CCC(C)C(=O)OC(CC1(C(CC(C2(C1C(CCC23CO3)OC(=O)C(=CC)C)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]1[C@@H](CC[C@]23CO3)OC(=O)/C(=C/C)/C)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
