3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 55 0 1 0 0 0 0 0999 V2000
3.3263 1.4746 0.4436 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7571 -1.2441 0.9880 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5605 0.0928 -0.5069 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1032 -2.1263 -0.4188 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5067 -1.2584 -0.4336 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8500 1.8588 -2.2471 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2761 2.4557 -0.7923 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3868 1.0084 1.7599 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5436 1.9683 1.8273 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8334 -2.9264 1.7086 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7656 -0.3277 -0.0248 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4221 0.9739 -0.5500 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9124 -1.3568 -0.1617 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2608 0.5024 -1.7410 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7073 -0.9278 -1.4072 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5137 -0.8024 -0.7917 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4921 2.1198 -0.9259 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4156 -2.7646 -0.2366 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7552 -0.2993 -1.1806 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1117 -3.0418 -0.3250 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6356 0.8922 -1.5586 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2973 1.5211 -0.3331 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9809 0.4454 0.5149 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0367 -0.7320 0.7869 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7422 1.9402 1.5829 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7568 -1.8740 1.4990 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8021 2.4282 2.5235 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4959 -0.2535 1.0351 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1309 1.1444 -1.9178 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6673 0.4798 -2.6628 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5075 -1.5724 -2.2716 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7881 -0.9488 -1.2244 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7066 -0.7931 -1.8731 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6903 2.3122 -0.2102 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9970 1.9202 -1.8831 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0508 3.0563 -1.0417 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1314 -3.5789 -0.1763 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5128 -1.8450 0.8694 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4812 -0.7817 -2.1284 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7179 -4.0481 -0.3048 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4164 0.5517 -2.2510 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5725 2.0949 0.2556 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8866 0.0970 0.0039 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1973 -0.4192 1.4224 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5728 -2.2648 0.8820 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1553 -1.5565 2.4673 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4303 2.6107 -2.4558 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9409 1.9696 -1.3093 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4722 1.6054 2.7852 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3589 3.2473 2.0617 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3317 2.7987 3.4388 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5902 1.3203 2.2223 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3122 -3.6433 2.1582 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 25 1 0 0 0 0
2 13 1 0 0 0 0
2 38 1 0 0 0 0
3 16 1 0 0 0 0
3 19 1 0 0 0 0
4 16 1 0 0 0 0
4 20 1 0 0 0 0
5 19 1 0 0 0 0
5 24 1 0 0 0 0
6 21 1 0 0 0 0
6 47 1 0 0 0 0
7 22 1 0 0 0 0
7 48 1 0 0 0 0
8 23 1 0 0 0 0
8 52 1 0 0 0 0
9 25 2 0 0 0 0
10 26 1 0 0 0 0
10 53 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 16 1 0 0 0 0
11 28 1 0 0 0 0
12 14 1 0 0 0 0
12 17 1 0 0 0 0
13 15 1 0 0 0 0
13 18 1 0 0 0 0
14 15 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
16 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
18 20 2 0 0 0 0
18 37 1 0 0 0 0
19 21 1 0 0 0 0
19 39 1 0 0 0 0
20 40 1 0 0 0 0
21 22 1 0 0 0 0
21 41 1 0 0 0 0
22 23 1 0 0 0 0
22 42 1 0 0 0 0
23 24 1 0 0 0 0
23 43 1 0 0 0 0
24 26 1 0 0 0 0
24 44 1 0 0 0 0
25 27 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,4aS,7S,7aS)-4a-hydroxy-7-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] acetate
4.2 InChl
InChI=1S/C17H26O10/c1-8(19)27-16(2)3-4-17(23)5-6-24-15(13(16)17)26-14-12(22)11(21)10(20)9(7-18)25-14/h5-6,9-15,18,20-23H,3-4,7H2,1-2H3/t9-,10-,11+,12-,13-,14-,15+,16+,17+/m1/s1
4.3 InChlKey
BZSUBLJAJWNODC-PQHXBZKCSA-N
4.4 Canonical SMILES
CC(=O)O[C@]1(CC[C@]2([C@@H]1[C@@H](OC=C2)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)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
