3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
73 76 0 1 0 0 0 0 0999 V2000
-2.3236 0.3413 0.6297 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1579 1.9957 -0.9740 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4114 0.4829 -0.4023 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6117 -1.2179 -1.8831 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5492 -2.4795 0.6494 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3612 -3.3577 0.6998 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8684 -2.0472 -1.3899 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6734 -2.3274 -1.3427 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9055 2.0051 -2.1361 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3776 0.9355 0.2444 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3312 1.1659 1.4070 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8545 2.1214 1.0571 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6181 0.1680 0.8620 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8251 2.3214 -0.2923 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0920 -0.1682 2.0638 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3148 3.4386 0.4598 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6666 3.2326 -0.6872 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7945 0.1150 -0.9354 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1149 -0.9501 2.5859 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1596 -1.1350 1.5147 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8068 0.0051 -0.1013 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6776 2.4796 2.3122 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8469 1.5049 0.1028 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1128 -0.1188 0.6686 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5986 -2.3653 1.2022 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2723 -0.2796 -0.2561 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2775 -0.3510 -0.1752 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6874 -1.6219 0.5687 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8205 -2.3491 -0.1552 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3965 -0.1439 -1.2255 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3303 0.5116 -0.4134 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9495 -1.3866 -0.5236 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4444 -1.3946 -1.1961 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2463 -0.0148 -1.4403 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4899 0.8842 -1.4983 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8881 1.7036 2.1930 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9803 0.8019 1.6867 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4587 2.2173 -1.1792 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4288 2.8324 0.4692 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5927 -0.8289 1.3551 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7717 -0.0030 2.9048 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1990 4.0066 1.2478 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1359 4.0801 0.1141 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1572 2.8423 -1.5735 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0710 4.2083 -0.9840 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5601 -0.0628 -1.6991 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0226 0.6218 -1.4485 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4228 -0.8650 -0.6240 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7705 -1.9123 2.9840 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5655 -0.4097 3.4280 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9134 0.8853 -0.7411 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6476 -0.8265 -0.7952 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0389 2.9176 3.0876 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1941 1.6229 2.7560 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4547 3.2163 2.0722 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0930 -0.9760 1.3503 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2625 0.7717 1.2922 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3397 -2.5598 0.4385 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2120 -3.2391 1.7182 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7960 -0.6020 -1.1305 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9783 -1.3856 1.5992 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4462 -2.8709 -1.0438 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9314 -0.4072 -2.1853 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5004 -1.1012 0.3810 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5025 1.4255 0.1366 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3529 0.6694 -2.2866 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2307 -0.2559 -1.0297 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9412 1.2309 -0.5627 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2707 0.4776 -2.1480 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2664 -2.6917 -0.2564 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6865 -2.9263 1.5083 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3925 -2.2925 -2.2017 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6174 2.6478 -2.2962 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
1 27 1 0 0 0 0
2 23 2 0 0 0 0
3 27 1 0 0 0 0
3 30 1 0 0 0 0
4 33 1 0 0 0 0
4 34 1 0 0 0 0
5 28 1 0 0 0 0
5 70 1 0 0 0 0
6 29 1 0 0 0 0
6 71 1 0 0 0 0
7 32 1 0 0 0 0
7 72 1 0 0 0 0
8 33 2 0 0 0 0
9 35 1 0 0 0 0
9 73 1 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 14 1 0 0 0 0
10 18 1 0 0 0 0
11 12 1 0 0 0 0
11 15 1 0 0 0 0
11 36 1 0 0 0 0
12 16 1 0 0 0 0
12 22 1 0 0 0 0
12 23 1 0 0 0 0
13 20 1 0 0 0 0
13 21 1 0 0 0 0
13 37 1 0 0 0 0
14 17 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 19 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 17 1 0 0 0 0
16 42 1 0 0 0 0
16 43 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
18 48 1 0 0 0 0
19 20 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 25 2 0 0 0 0
21 24 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
24 26 1 0 0 0 0
24 56 1 0 0 0 0
24 57 1 0 0 0 0
25 58 1 0 0 0 0
25 59 1 0 0 0 0
26 31 2 0 0 0 0
26 33 1 0 0 0 0
27 28 1 0 0 0 0
27 60 1 0 0 0 0
28 29 1 0 0 0 0
28 61 1 0 0 0 0
29 32 1 0 0 0 0
29 62 1 0 0 0 0
30 32 1 0 0 0 0
30 35 1 0 0 0 0
30 63 1 0 0 0 0
31 34 1 0 0 0 0
31 65 1 0 0 0 0
32 64 1 0 0 0 0
34 66 1 0 0 0 0
34 67 1 0 0 0 0
35 68 1 0 0 0 0
35 69 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4aS,5R,8aS)-1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
4.2 InChl
InChI=1S/C26H38O9/c1-14-5-8-18-25(2,16(14)7-6-15-9-12-33-22(15)31)10-4-11-26(18,3)24(32)35-23-21(30)20(29)19(28)17(13-27)34-23/h9,16-21,23,27-30H,1,4-8,10-13H2,2-3H3/t16-,17-,18+,19-,20+,21-,23+,25+,26-/m1/s1
4.3 InChlKey
WWMGXPVENJOYMP-JXXQLXEWSA-N
4.4 Canonical SMILES
CC12CCCC(C1CCC(=C)C2CCC3=CCOC3=O)(C)C(=O)OC4C(C(C(C(O4)CO)O)O)O
4.5 lsomeric SMILES
C[C@@]12CCC[C@@]([C@H]1CCC(=C)[C@H]2CCC3=CCOC3=O)(C)C(=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
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
