3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 57 0 1 0 0 0 0 0999 V2000
2.4265 3.0985 0.5961 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2205 -1.2508 0.9936 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0432 0.6936 0.9551 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5584 2.8243 -2.1944 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3670 1.2847 -0.9740 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3844 -0.2649 -0.6962 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2517 0.6823 2.7244 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8551 -1.3143 0.7459 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8173 0.8163 1.2819 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9236 -1.2029 -0.7839 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7704 -3.2362 0.0462 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3227 -1.9258 -2.8855 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3448 0.9533 0.7443 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4526 2.2739 -0.0578 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6755 0.2386 0.3856 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0127 1.7871 -1.4018 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0571 0.7265 -1.0311 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1234 0.0633 0.4267 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5737 -1.2450 0.5162 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1789 3.0958 -0.1977 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4309 -1.8636 0.8252 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2117 -0.0879 0.7079 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4081 0.6522 1.3060 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7795 -2.0671 0.4005 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7239 -0.0427 0.9552 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8014 -0.3594 -0.5385 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5269 -1.0626 -1.0114 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5309 -1.2839 -2.5207 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1189 -1.9833 0.6821 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3429 1.1671 1.8227 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4220 0.6003 1.1078 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2181 1.3064 -1.9855 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0701 -0.0710 -1.7823 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0153 -0.0473 -0.6591 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3891 4.0602 -0.6741 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5812 2.5846 -0.7961 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2443 3.3267 0.7861 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0728 3.3418 1.4687 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3363 -2.9236 1.0196 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1074 -1.0638 1.1999 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8442 3.4538 -2.3904 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9772 0.5702 -0.7232 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4218 1.6949 0.9672 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8595 -0.9507 1.5546 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9590 0.5672 -1.1039 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4129 -2.0414 -0.5258 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3707 -1.9122 -2.8325 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5751 -0.3288 -3.0548 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2396 -0.2352 3.0464 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7153 1.6411 0.7772 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7870 -2.0338 -0.2973 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3211 -2.3123 -0.3417 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8943 -1.2736 0.9824 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1331 -2.8327 1.3716 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3444 -2.0523 -3.8493 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 38 1 0 0 0 0
2 18 1 0 0 0 0
2 21 1 0 0 0 0
3 18 1 0 0 0 0
3 22 1 0 0 0 0
4 16 1 0 0 0 0
4 41 1 0 0 0 0
5 17 1 0 0 0 0
5 42 1 0 0 0 0
6 22 1 0 0 0 0
6 27 1 0 0 0 0
7 23 1 0 0 0 0
7 49 1 0 0 0 0
8 24 1 0 0 0 0
8 29 1 0 0 0 0
9 25 1 0 0 0 0
9 50 1 0 0 0 0
10 26 1 0 0 0 0
10 51 1 0 0 0 0
11 24 2 0 0 0 0
12 28 1 0 0 0 0
12 55 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 18 1 0 0 0 0
13 30 1 0 0 0 0
14 16 1 0 0 0 0
14 20 1 0 0 0 0
15 17 1 0 0 0 0
15 19 1 0 0 0 0
15 31 1 0 0 0 0
16 17 1 0 0 0 0
16 32 1 0 0 0 0
17 33 1 0 0 0 0
18 34 1 0 0 0 0
19 21 2 0 0 0 0
19 24 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
21 39 1 0 0 0 0
22 23 1 0 0 0 0
22 40 1 0 0 0 0
23 25 1 0 0 0 0
23 43 1 0 0 0 0
25 26 1 0 0 0 0
25 44 1 0 0 0 0
26 27 1 0 0 0 0
26 45 1 0 0 0 0
27 28 1 0 0 0 0
27 46 1 0 0 0 0
28 47 1 0 0 0 0
28 48 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (1S,4aS,5S,6S,7R,7aS)-5,6,7-trihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate
4.2 InChl
InChI=1S/C17H26O12/c1-17(25)8-7(10(20)13(17)23)5(14(24)26-2)4-27-15(8)29-16-12(22)11(21)9(19)6(3-18)28-16/h4,6-13,15-16,18-23,25H,3H2,1-2H3/t6-,7-,8-,9-,10+,11+,12-,13+,15+,16+,17-/m1/s1
4.3 InChlKey
HHDWDLBSGSYIQQ-GNDDPXJISA-N
4.4 Canonical SMILES
CC1(C2C(C(C1O)O)C(=COC2OC3C(C(C(C(O3)CO)O)O)O)C(=O)OC)O
4.5 lsomeric SMILES
C[C@]1([C@@H]2[C@H]([C@@H]([C@@H]1O)O)C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)OC)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
