3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
89 93 0 1 0 0 0 0 0999 V2000
-1.0639 -0.7852 1.1054 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0948 -2.4261 2.2463 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2026 -2.7226 -0.1873 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7737 -0.2234 0.5147 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6001 -1.3820 -2.0653 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9007 -4.1841 -2.1868 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2160 1.1322 -1.1946 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2692 1.9897 -0.0330 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2030 -5.2707 -0.4397 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5386 0.3368 0.0874 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1787 3.1130 0.5577 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3321 4.8594 -0.9372 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3971 0.7133 1.2517 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5576 -0.0041 0.4661 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7623 -0.1102 2.4158 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6022 -0.4751 1.5145 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3927 1.3233 0.2649 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8702 -0.6400 3.3515 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1861 0.9862 -0.5531 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0062 -1.3440 2.6198 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0787 -1.2238 -0.3614 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0778 2.3706 -0.6105 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5029 2.0623 -1.0152 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1896 0.7587 3.2647 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0871 -1.2580 1.9308 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5851 0.6591 -1.0307 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0701 3.0929 -1.9606 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6643 1.2500 -0.1316 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9461 -1.7719 0.5715 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9677 -1.0596 -0.3151 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0697 0.9104 -0.5652 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8615 -2.0602 -1.0479 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0322 -3.1564 -1.7170 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0268 -3.7554 -0.7306 C 0 0 1 0 0 0 0 0 0 0 0 0
7.6077 -0.3815 -0.7772 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0874 1.7965 -0.8322 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2167 0.9352 -0.1906 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1086 -4.7693 -1.4058 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5731 1.3451 0.3853 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0588 2.6672 -0.2083 C 0 0 2 0 0 0 0 0 0 0 0 0
8.9158 -0.1926 -1.1585 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9570 3.7251 -0.1641 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6571 3.1693 -0.7286 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8681 1.5745 1.7572 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0317 0.4001 2.0154 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4166 -1.0427 1.0511 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4454 1.8091 0.7726 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0295 0.5726 -0.4084 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4569 -1.3209 4.1069 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3004 0.2023 3.9108 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6715 -2.3032 2.2128 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7945 -1.5859 3.3434 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6278 -2.0074 0.2458 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9149 -1.7046 -0.8824 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3539 -0.9437 -1.1326 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0843 3.3222 -0.0623 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4658 2.5298 -1.5072 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5667 0.1956 4.1277 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0705 1.1073 2.7167 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3282 1.6438 3.6516 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7358 0.9980 -2.0631 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7090 -0.4271 -1.1080 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 2.9965 -2.9447 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1520 3.0292 -2.0927 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8681 4.1011 -1.5818 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5600 2.3433 -0.1151 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5924 0.9337 0.9078 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4505 -2.2675 1.4125 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4170 -0.4424 -1.0402 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6041 -2.4891 -0.3649 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5108 -2.7445 -2.5898 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5408 -4.2621 0.0977 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1099 -1.3341 -0.6646 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3307 0.7367 -1.2600 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1671 2.8738 -0.8124 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5207 -4.2950 -2.1987 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6741 -5.6066 -1.8257 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5165 1.4133 1.4784 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9671 -1.0244 -2.7113 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4235 2.5311 -1.2333 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3585 -4.5650 -1.4180 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7211 -0.8617 -1.4241 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8096 4.0582 0.8705 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7363 2.9641 -1.8038 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8545 3.9069 -0.6171 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3751 -5.9086 -0.8919 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5769 0.2328 -0.8788 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8803 3.2632 1.4709 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6139 5.5116 -0.8704 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
1 29 1 0 0 0 0
2 25 2 0 0 0 0
3 29 1 0 0 0 0
3 34 1 0 0 0 0
4 30 1 0 0 0 0
4 37 1 0 0 0 0
5 32 1 0 0 0 0
5 79 1 0 0 0 0
6 33 1 0 0 0 0
6 81 1 0 0 0 0
7 36 1 0 0 0 0
7 41 1 0 0 0 0
8 37 1 0 0 0 0
8 43 1 0 0 0 0
9 38 1 0 0 0 0
9 86 1 0 0 0 0
10 39 1 0 0 0 0
10 87 1 0 0 0 0
11 40 1 0 0 0 0
11 88 1 0 0 0 0
12 42 1 0 0 0 0
12 89 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 17 1 0 0 0 0
13 44 1 0 0 0 0
14 16 1 0 0 0 0
14 19 1 0 0 0 0
14 21 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 20 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 22 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 20 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 23 2 0 0 0 0
19 26 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
21 55 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 27 1 0 0 0 0
24 58 1 0 0 0 0
24 59 1 0 0 0 0
24 60 1 0 0 0 0
26 28 1 0 0 0 0
26 61 1 0 0 0 0
26 62 1 0 0 0 0
27 63 1 0 0 0 0
27 64 1 0 0 0 0
27 65 1 0 0 0 0
28 31 1 0 0 0 0
28 66 1 0 0 0 0
28 67 1 0 0 0 0
29 30 1 0 0 0 0
29 68 1 0 0 0 0
30 32 1 0 0 0 0
30 69 1 0 0 0 0
31 35 1 0 0 0 0
31 36 2 0 0 0 0
32 33 1 0 0 0 0
32 70 1 0 0 0 0
33 34 1 0 0 0 0
33 71 1 0 0 0 0
34 38 1 0 0 0 0
34 72 1 0 0 0 0
35 41 2 0 0 0 0
35 73 1 0 0 0 0
36 75 1 0 0 0 0
37 39 1 0 0 0 0
37 74 1 0 0 0 0
38 76 1 0 0 0 0
38 77 1 0 0 0 0
39 40 1 0 0 0 0
39 78 1 0 0 0 0
40 42 1 0 0 0 0
40 80 1 0 0 0 0
41 82 1 0 0 0 0
42 43 1 0 0 0 0
42 83 1 0 0 0 0
43 84 1 0 0 0 0
43 85 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl] (1S,4aS,8aR)-5-[2-(furan-3-yl)ethyl]-1,4a,6-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-1-carboxylate
4.2 InChl
InChI=1S/C31H46O12/c1-16-5-8-21-30(2,18(16)7-6-17-9-12-39-14-17)10-4-11-31(21,3)29(38)43-28-26(24(36)23(35)20(13-32)41-28)42-27-25(37)22(34)19(33)15-40-27/h9,12,14,19-28,32-37H,4-8,10-11,13,15H2,1-3H3/t19-,20-,21-,22+,23-,24+,25-,26-,27+,28+,30-,31+/m1/s1
4.3 InChlKey
MGFWZULLFYLVNO-GXSOADPRSA-N
4.4 Canonical SMILES
CC1=C([C@]2(CCC[C@]([C@@H]2CC1)(C)C(=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@H]4[C@@H]([C@H]([C@@H](CO4)O)O)O)C)CCC5=COC=C5
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
