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
-4.2633 1.4631 0.8293 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0898 -0.7249 -0.6582 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4558 -2.4995 0.7826 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8161 -0.0748 0.7706 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3842 3.3682 1.4680 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4414 0.5086 -2.8167 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1591 2.7263 -1.9158 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8786 1.8628 0.2414 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1670 -0.7962 3.0533 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3562 -0.0757 -0.7956 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1408 -1.3750 0.1088 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7450 -1.4966 0.8388 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8816 1.1981 -0.0086 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3865 -0.1387 1.4861 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4557 1.0353 0.5282 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4893 -2.7172 -0.5874 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8781 0.0715 -1.0775 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3047 -2.0566 -0.1087 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6645 -0.1504 -2.1720 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8447 -2.5119 2.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3866 -3.3023 -1.4750 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9621 2.5249 -0.7791 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6395 0.2206 0.2139 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0057 -2.8729 -1.1320 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7404 -1.8105 0.0755 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1081 0.3521 0.0438 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5411 1.5288 0.4907 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3679 2.2483 0.9874 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9420 -0.7355 -0.5315 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4666 -0.3567 -0.5826 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6721 0.8795 -1.4579 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0906 1.4316 -1.3163 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1927 0.2772 0.9191 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4866 1.5696 0.1538 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4702 0.4290 2.4114 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8265 -1.3052 0.9527 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3712 1.3107 0.9499 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6198 -0.1768 1.9230 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0618 0.0566 2.3310 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2575 0.9294 -0.2930 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1563 1.9407 1.0728 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7130 -3.4561 0.1941 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4190 -2.6522 -1.1601 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2479 -0.7892 -1.6445 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0573 0.9390 -1.7254 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0511 -0.9762 -2.7735 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5804 -0.2526 -2.0923 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8571 0.7481 -2.7683 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0814 -2.5276 2.6001 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0199 -3.5375 1.6695 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6593 -2.2498 2.6971 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4396 -4.3971 -1.4295 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5785 -3.0444 -2.5217 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9609 2.7224 -1.1745 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7162 3.3609 -0.1136 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2471 2.5595 -1.6071 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5000 -0.5794 0.9398 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7956 -3.2698 -1.7659 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5493 1.9056 0.5072 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6749 -0.9184 -1.5765 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0074 -0.4846 -0.4987 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7999 -1.6632 0.0316 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0640 -1.1974 -0.9619 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9404 1.6584 -1.2089 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8027 0.7992 -1.8610 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8064 -0.5526 0.5426 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9451 2.4132 0.5993 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5192 0.6697 2.6060 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8407 1.2051 2.8592 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5384 0.1514 -2.8713 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0674 3.0536 -1.7983 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3675 1.1168 -0.1459 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2342 -1.0015 2.8699 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
1 28 1 0 0 0 0
2 25 1 0 0 0 0
2 30 1 0 0 0 0
3 25 2 0 0 0 0
4 30 1 0 0 0 0
4 33 1 0 0 0 0
5 28 2 0 0 0 0
6 31 1 0 0 0 0
6 70 1 0 0 0 0
7 32 1 0 0 0 0
7 71 1 0 0 0 0
8 34 1 0 0 0 0
8 72 1 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 17 1 0 0 0 0
10 19 1 0 0 0 0
11 12 1 0 0 0 0
11 16 1 0 0 0 0
11 36 1 0 0 0 0
12 14 1 0 0 0 0
12 18 1 0 0 0 0
12 20 1 0 0 0 0
13 15 1 0 0 0 0
13 22 1 0 0 0 0
13 37 1 0 0 0 0
14 15 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 21 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 23 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 24 2 0 0 0 0
18 25 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 24 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
23 26 1 0 0 0 0
23 57 1 0 0 0 0
24 58 1 0 0 0 0
26 27 2 0 0 0 0
26 29 1 0 0 0 0
27 28 1 0 0 0 0
27 59 1 0 0 0 0
29 60 1 0 0 0 0
29 61 1 0 0 0 0
29 62 1 0 0 0 0
30 31 1 0 0 0 0
30 63 1 0 0 0 0
31 32 1 0 0 0 0
31 64 1 0 0 0 0
32 34 1 0 0 0 0
32 65 1 0 0 0 0
33 34 1 0 0 0 0
33 35 1 0 0 0 0
33 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] (4aR,5S,6R,8aS)-5,6,8a-trimethyl-5-[[(2R)-3-methyl-5-oxo-2H-furan-2-yl]methyl]-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate
4.2 InChl
InChI=1S/C26H38O9/c1-13-10-19(28)33-16(13)11-26(4)14(2)8-9-25(3)15(6-5-7-18(25)26)23(32)35-24-22(31)21(30)20(29)17(12-27)34-24/h6,10,14,16-18,20-22,24,27,29-31H,5,7-9,11-12H2,1-4H3/t14-,16-,17-,18+,20-,21+,22-,24+,25-,26+/m1/s1
4.3 InChlKey
ISZGRWPIETVFDK-HWKBENKDSA-N
4.4 Canonical SMILES
C[C@@H]1CC[C@]2([C@@H]([C@@]1(C)C[C@@H]3C(=CC(=O)O3)C)CCC=C2C(=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C
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
