3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
72 75 0 1 0 0 0 0 0999 V2000
-0.4116 -3.2844 -0.9835 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8322 -2.0160 1.1296 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4818 0.2546 1.8159 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9460 -0.0899 -0.4867 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7358 -0.8372 0.2009 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4663 1.2481 -0.5485 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1909 1.7939 2.6801 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8499 -0.3444 3.2742 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3785 -1.4485 1.0074 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3807 0.0061 -0.5913 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6227 -4.0026 -0.1577 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7677 2.8303 -0.6546 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8187 1.7721 -1.8345 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6700 3.8536 -0.9124 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3687 -1.4222 0.3559 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0199 -0.8903 0.7911 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1005 -1.9452 -1.0848 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5329 -0.2057 -0.4827 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0446 -1.0769 -1.6440 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4396 -0.3198 0.5000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9106 0.0307 1.9647 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2862 -2.0021 -2.0403 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2665 0.4981 2.3944 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7401 0.1674 0.3400 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0974 0.4406 2.7187 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0907 -0.4684 0.0105 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4666 -4.2060 -0.5027 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2066 0.5763 -0.0111 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4628 0.9476 -1.2047 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4244 2.3025 -0.4406 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8093 1.7932 -0.8469 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2004 -5.5471 -0.4532 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9563 3.4431 -1.3387 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9456 0.9580 -1.1285 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3095 2.3518 3.3777 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6956 1.4598 -2.1921 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5886 0.4643 0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0887 1.4680 -2.1207 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9816 0.4724 0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7316 0.9743 -0.9856 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6465 -2.2308 1.0419 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0665 0.7865 -0.5637 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8583 -1.6887 -2.0519 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7026 -0.4196 -2.4522 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2146 0.4873 -0.2090 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1909 -2.4647 -1.6437 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5778 -0.9926 -2.3536 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0233 -2.5597 -2.9477 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4494 -2.4417 1.9159 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3965 1.1158 3.2735 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7554 0.5274 1.3770 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0409 -0.9978 -0.9484 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4835 0.8750 1.0068 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4262 2.6664 0.5960 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8222 1.5292 -1.9115 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5038 -6.2879 -0.0638 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5021 -5.8487 -1.4594 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0658 -5.5060 0.2130 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6342 4.3003 -1.2860 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8722 3.1110 -2.3789 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4296 -0.9982 1.8677 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1615 -0.2860 -1.4926 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7542 3.0814 0.2847 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2690 3.4390 3.2707 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2560 2.1005 4.4412 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2456 1.9904 2.9414 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2097 1.8451 -3.0847 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0291 0.0784 0.8547 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3897 4.5759 -1.5000 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6728 1.8582 -2.9490 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4824 0.0906 0.9629 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8162 0.9811 -0.9297 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 27 1 0 0 0 0
2 16 1 0 0 0 0
2 49 1 0 0 0 0
3 20 1 0 0 0 0
3 23 1 0 0 0 0
4 18 1 0 0 0 0
4 29 1 0 0 0 0
5 20 1 0 0 0 0
5 24 1 0 0 0 0
6 24 1 0 0 0 0
6 30 1 0 0 0 0
7 25 1 0 0 0 0
7 35 1 0 0 0 0
8 25 2 0 0 0 0
9 26 1 0 0 0 0
9 61 1 0 0 0 0
10 28 1 0 0 0 0
10 62 1 0 0 0 0
11 27 2 0 0 0 0
12 31 1 0 0 0 0
12 63 1 0 0 0 0
13 29 2 0 0 0 0
14 33 1 0 0 0 0
14 69 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 20 1 0 0 0 0
15 41 1 0 0 0 0
16 18 1 0 0 0 0
16 21 1 0 0 0 0
17 19 1 0 0 0 0
17 22 1 0 0 0 0
18 19 1 0 0 0 0
18 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 45 1 0 0 0 0
21 23 2 0 0 0 0
21 25 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
23 50 1 0 0 0 0
24 26 1 0 0 0 0
24 51 1 0 0 0 0
26 28 1 0 0 0 0
26 52 1 0 0 0 0
27 32 1 0 0 0 0
28 31 1 0 0 0 0
28 53 1 0 0 0 0
29 34 1 0 0 0 0
30 31 1 0 0 0 0
30 33 1 0 0 0 0
30 54 1 0 0 0 0
31 55 1 0 0 0 0
32 56 1 0 0 0 0
32 57 1 0 0 0 0
32 58 1 0 0 0 0
33 59 1 0 0 0 0
33 60 1 0 0 0 0
34 36 2 0 0 0 0
34 37 1 0 0 0 0
35 64 1 0 0 0 0
35 65 1 0 0 0 0
35 66 1 0 0 0 0
36 38 1 0 0 0 0
36 67 1 0 0 0 0
37 39 2 0 0 0 0
37 68 1 0 0 0 0
38 40 2 0 0 0 0
38 70 1 0 0 0 0
39 40 1 0 0 0 0
39 71 1 0 0 0 0
40 72 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (1S,4aR,5R,7S,7aS)-7-acetyloxy-5-benzoyloxy-4a-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
4.2 InChl
InChI=1S/C26H32O14/c1-12(28)40-25(2)9-16(38-21(32)13-7-5-4-6-8-13)26(34)14(22(33)35-3)11-36-24(20(25)26)39-23-19(31)18(30)17(29)15(10-27)37-23/h4-8,11,15-20,23-24,27,29-31,34H,9-10H2,1-3H3/t15-,16-,17-,18+,19-,20-,23+,24+,25+,26-/m1/s1
4.3 InChlKey
BESOZWLCVNXHPJ-IXBILFTQSA-N
4.4 Canonical SMILES
CC(=O)OC1(CC(C2(C1C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O)O)OC(=O)C4=CC=CC=C4)C
4.5 lsomeric SMILES
CC(=O)O[C@]1(C[C@H]([C@]2([C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)OC(=O)C4=CC=CC=C4)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
