3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 54 0 1 0 0 0 0 0999 V2000
-0.5223 -0.1837 0.7133 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4367 0.1321 -1.4201 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5082 0.7590 -0.0689 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2849 4.1249 0.1775 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8682 -2.6426 1.1015 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0109 3.6976 1.6039 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7467 -2.2548 1.5966 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9045 -0.5606 -0.4393 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6411 -2.7243 0.3493 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5553 -2.5895 -1.9601 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5113 2.6609 -1.7813 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5809 0.9837 0.6087 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4981 -0.2562 0.6571 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4124 2.0818 -0.0911 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8799 0.3810 0.8291 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8619 1.5899 -0.0988 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2576 0.6861 -0.1090 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3460 -1.0803 -0.5897 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7906 -0.4586 0.1191 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2969 3.3685 0.6683 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4017 -0.8380 -1.5068 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5566 -1.3930 1.0555 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9873 -1.6195 0.5669 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6709 -0.2959 0.2235 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7808 0.5553 -0.6852 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2434 -2.2094 -0.8419 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3903 1.9290 -0.9467 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5299 -3.8434 0.2685 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3575 1.2799 1.6440 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2473 -0.8749 1.5274 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1006 2.2625 -1.1272 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0021 0.7181 1.8662 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7144 -0.2886 0.6010 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1281 1.2682 -1.1137 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6019 2.3390 0.2001 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2779 1.6353 -0.2291 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6354 -0.9550 -0.8476 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5580 -0.9951 2.0772 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2905 -1.3773 -2.4382 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0050 -2.3024 -0.2906 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9058 0.2480 1.1467 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6234 0.0644 -1.6553 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3619 1.8496 -1.4435 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5059 2.4886 -0.0124 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1916 4.9719 0.6635 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8539 -3.0127 0.2023 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7350 -1.6790 2.3802 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7060 -1.0310 -1.2668 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9162 3.5322 -1.9308 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0463 -4.6741 -0.2543 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4562 -3.5547 -0.2373 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7700 -4.1610 1.2867 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 19 1 0 0 0 0
2 17 1 0 0 0 0
2 21 1 0 0 0 0
3 19 1 0 0 0 0
3 25 1 0 0 0 0
4 20 1 0 0 0 0
4 45 1 0 0 0 0
5 22 1 0 0 0 0
5 46 1 0 0 0 0
6 20 2 0 0 0 0
7 23 1 0 0 0 0
7 47 1 0 0 0 0
8 24 1 0 0 0 0
8 48 1 0 0 0 0
9 26 1 0 0 0 0
9 28 1 0 0 0 0
10 26 2 0 0 0 0
11 27 1 0 0 0 0
11 49 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 17 1 0 0 0 0
12 29 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
14 31 1 0 0 0 0
15 16 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 36 1 0 0 0 0
18 21 2 0 0 0 0
18 26 1 0 0 0 0
19 22 1 0 0 0 0
19 37 1 0 0 0 0
21 39 1 0 0 0 0
22 23 1 0 0 0 0
22 38 1 0 0 0 0
23 24 1 0 0 0 0
23 40 1 0 0 0 0
24 25 1 0 0 0 0
24 41 1 0 0 0 0
25 27 1 0 0 0 0
25 42 1 0 0 0 0
27 43 1 0 0 0 0
27 44 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
28 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,4aS,7S,7aS)-4-methoxycarbonyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-7-carboxylic acid
4.2 InChl
InChI=1S/C17H24O11/c1-25-15(24)8-5-26-16(10-6(8)2-3-7(10)14(22)23)28-17-13(21)12(20)11(19)9(4-18)27-17/h5-7,9-13,16-21H,2-4H2,1H3,(H,22,23)/t6-,7+,9-,10+,11-,12+,13-,16+,17+/m1/s1
4.3 InChlKey
RLCWEUBIDIWNEA-JACXBSBZSA-N
4.4 Canonical SMILES
COC(=O)C1=COC(C2C1CCC2C(=O)O)OC3C(C(C(C(O3)CO)O)O)O
4.5 lsomeric SMILES
COC(=O)C1=CO[C@H]([C@H]2[C@@H]1CC[C@@H]2C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)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
