3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 53 0 1 0 0 0 0 0999 V2000
3.0892 2.2073 0.8607 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4990 -0.2790 0.5364 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3281 -1.9990 -2.2620 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0329 2.0210 1.8346 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4371 0.8491 -0.1077 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9946 -2.6699 0.7698 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8275 -2.1398 1.3818 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9217 -0.2157 -0.4773 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3550 2.9438 -1.6327 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9442 0.4487 -0.7281 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8572 -0.7762 -0.8931 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8564 1.4997 -0.1105 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7360 -0.7308 0.3669 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0379 0.7647 0.5302 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7969 0.3264 0.2718 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1269 -2.0958 -1.0955 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8892 1.5981 1.0718 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4428 0.1983 -0.4092 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9998 -1.5730 0.2690 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7972 -0.4230 -0.0386 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5995 -1.3792 0.8438 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0541 -1.4732 0.3828 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6568 -0.0851 0.1663 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7357 0.7781 -0.6991 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2592 2.2047 -0.8321 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5765 0.7900 -1.7038 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4850 -0.5947 -1.7784 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2122 2.2179 -0.8573 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1631 -1.0729 1.2383 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1843 1.0300 1.5825 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9556 1.0253 -0.0112 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9521 -0.4927 0.9829 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4854 -2.3512 -0.2470 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8404 -2.9130 -1.2402 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5001 -0.5165 -1.2357 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1121 1.1654 -0.8076 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6243 -1.4337 1.1577 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7573 -2.6376 0.1947 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5958 -1.3003 -0.6083 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6998 -0.8450 -1.0488 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5487 -1.0660 1.8934 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1388 -2.0819 -0.5251 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8737 -2.8518 -2.3699 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8316 0.3961 1.1364 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6360 0.3582 -1.7094 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3136 2.6931 0.1466 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2462 2.2282 -1.3037 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0281 -2.9662 -0.1558 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7578 -1.6312 2.2077 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7759 -0.6294 -1.3452 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7050 3.8484 -1.7006 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 17 1 0 0 0 0
2 18 1 0 0 0 0
2 20 1 0 0 0 0
3 16 1 0 0 0 0
3 43 1 0 0 0 0
4 17 2 0 0 0 0
5 20 1 0 0 0 0
5 24 1 0 0 0 0
6 21 1 0 0 0 0
6 48 1 0 0 0 0
7 22 1 0 0 0 0
7 49 1 0 0 0 0
8 23 1 0 0 0 0
8 50 1 0 0 0 0
9 25 1 0 0 0 0
9 51 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 15 1 0 0 0 0
10 26 1 0 0 0 0
11 13 1 0 0 0 0
11 16 1 0 0 0 0
11 27 1 0 0 0 0
12 14 1 0 0 0 0
12 28 1 0 0 0 0
13 14 1 0 0 0 0
13 19 1 0 0 0 0
13 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
15 32 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
20 21 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 44 1 0 0 0 0
24 25 1 0 0 0 0
24 45 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R,3aS,4R,5S,6aS)-4-(hydroxymethyl)-5-methyl-3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
4.2 InChl
InChI=1S/C16H26O9/c1-6-2-9-11(7(6)3-17)8(15(22)24-9)5-23-16-14(21)13(20)12(19)10(4-18)25-16/h6-14,16-21H,2-5H2,1H3/t6-,7+,8-,9-,10+,11-,12+,13-,14+,16+/m0/s1
4.3 InChlKey
ZRGFNHKLBRKEOZ-KEAIEDLDSA-N
4.4 Canonical SMILES
C[C@H]1C[C@H]2[C@@H]([C@@H]1CO)[C@@H](C(=O)O2)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
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
