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
-2.0860 0.2225 -2.3527 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0365 1.5303 0.2559 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2269 -1.8749 0.2618 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3525 -1.0969 0.5156 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9159 0.5279 -0.6798 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8232 3.6282 -0.6878 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9794 -4.0447 1.0057 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6246 1.7764 0.9758 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0915 -2.3419 2.3160 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5277 2.3683 -2.0078 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9665 4.0446 0.7904 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2099 -0.1087 0.1420 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4771 -0.6654 -1.2887 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6427 -0.2548 0.3983 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0851 0.4612 1.7115 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6134 1.3891 0.2782 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1874 -1.7373 0.1762 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6195 1.9391 1.7624 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0451 -2.0884 -1.5258 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4843 -0.0748 -2.2613 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1331 2.0316 1.5745 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5709 -2.2546 -1.2150 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0851 -0.9531 1.1096 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4689 0.5415 1.6550 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4290 -0.3140 2.9996 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2609 2.7233 3.0379 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9603 1.3615 0.4764 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3623 1.8477 0.6331 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5015 2.7057 -0.2562 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6817 -3.0912 0.6948 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2800 -1.8210 1.2250 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1993 -3.0796 0.7639 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4807 0.9195 0.8959 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9997 2.7125 -0.2170 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7875 3.1064 0.5650 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5755 -1.8898 0.4747 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6908 1.1650 -1.8643 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8109 -4.1576 -0.1428 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6159 -3.2879 2.2172 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2343 3.0701 0.7837 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6659 0.1653 -2.9750 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3334 -4.1684 -0.0929 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5286 -1.0556 -2.8532 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8778 0.4708 -4.0223 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6506 -0.3481 -5.2534 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2404 0.3155 -0.4370 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1647 1.9399 -0.5593 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6638 -2.3617 0.9382 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2588 2.5317 0.9238 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6401 -2.7734 -0.9121 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2225 -2.3838 -2.5674 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9055 -0.7209 -3.0238 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1478 0.7273 -1.9898 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4336 3.0885 1.5776 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6591 1.6047 2.4367 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0056 -1.7188 -1.9769 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2881 -3.3081 -1.3255 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2036 -0.4745 2.0835 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6689 -1.9495 1.2773 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9427 -0.4378 1.7076 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8186 1.0262 2.5767 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1453 -1.3681 2.9231 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4884 -0.2689 3.2507 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1121 0.0856 3.8651 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6922 2.2661 3.9337 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8197 2.8101 3.1755 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6495 3.7468 2.9793 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3765 2.2588 0.3052 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5572 -2.0959 0.4365 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6316 0.2056 0.0810 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3751 0.3859 1.8446 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3430 2.6360 0.8177 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3696 3.6511 -0.6394 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3898 1.8845 -0.8141 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2110 3.9976 0.3868 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3016 -2.4665 1.0546 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9692 -0.8813 0.3255 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4198 -2.3879 -0.4854 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4316 -5.1503 0.1293 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4884 -3.9780 -1.1760 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0644 -2.6101 2.8790 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6812 -3.0853 2.3636 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4089 -4.3102 2.5525 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7424 -3.1732 -0.2944 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7251 -4.8536 -0.8519 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7050 -4.5109 0.8771 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5205 -0.7737 -2.4811 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1147 -1.7919 -2.1658 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6964 -1.5509 -3.8129 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3073 1.3983 -4.0055 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0680 0.1662 -6.1242 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4256 -0.4710 -5.4140 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0858 -1.3480 -5.2000 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 37 1 0 0 0 0
6 29 2 0 0 0 0
7 30 2 0 0 0 0
8 33 1 0 0 0 0
8 40 1 0 0 0 0
9 31 2 0 0 0 0
10 37 2 0 0 0 0
11 40 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 33 1 0 0 0 0
28 35 2 0 0 0 0
29 34 1 0 0 0 0
30 32 1 0 0 0 0
31 36 1 0 0 0 0
32 38 1 0 0 0 0
32 39 1 0 0 0 0
32 69 1 0 0 0 0
33 70 1 0 0 0 0
33 71 1 0 0 0 0
34 72 1 0 0 0 0
34 73 1 0 0 0 0
34 74 1 0 0 0 0
35 40 1 0 0 0 0
35 75 1 0 0 0 0
36 76 1 0 0 0 0
36 77 1 0 0 0 0
36 78 1 0 0 0 0
37 41 1 0 0 0 0
38 42 1 0 0 0 0
38 79 1 0 0 0 0
38 80 1 0 0 0 0
39 81 1 0 0 0 0
39 82 1 0 0 0 0
39 83 1 0 0 0 0
41 43 1 0 0 0 0
41 44 2 0 0 0 0
42 84 1 0 0 0 0
42 85 1 0 0 0 0
42 86 1 0 0 0 0
43 87 1 0 0 0 0
43 88 1 0 0 0 0
43 89 1 0 0 0 0
44 45 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
[(1R,4aR,5S,7R,8S,8aR)-5-acetyloxy-4a-(acetyloxymethyl)-7,8-dimethyl-8-[(2S)-2-[(E)-2-methylbut-2-enoyl]oxy-2-(5-oxo-2H-furan-3-yl)ethyl]spiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-1-yl] (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/h10,14,19,21,25-27,29H,9,11-13,15-18H2,1-8H3/b20-10+/t19-,21+,25+,26-,27-,29+,32-,33?,34+/m0/s1
4.3 InChlKey
YUTIPMUBYJJHKA-CKTDTYOHSA-N
4.4 Canonical SMILES
CCC(C)C(=O)OC1CCC2(CO2)C3(C1C(C(CC3OC(=O)C)C)(C)CC(C4=CC(=O)OC4)OC(=O)C(=CC)C)COC(=O)C
4.5 lsomeric SMILES
CC[C@H](C)C(=O)O[C@@H]1CCC2(CO2)[C@]3([C@H]1[C@@]([C@@H](C[C@@H]3OC(=O)C)C)(C)C[C@@H](C4=CC(=O)OC4)OC(=O)/C(=C/C)/C)COC(=O)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
