3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 47 0 1 0 0 0 0 0999 V2000
-1.4871 -2.1536 -0.1421 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.9768 1.4145 0.7720 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6632 1.9699 -1.7029 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0029 0.6429 1.4799 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9899 -0.9945 -1.6021 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3109 -1.2733 0.5870 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2726 -2.1686 -1.2628 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9298 -0.4009 0.8937 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0235 0.4947 0.2013 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7865 -0.4541 -0.7552 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3420 -0.3457 1.3154 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0025 1.3630 -0.5878 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0078 -1.7284 0.7790 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2627 -0.0666 -0.8212 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6481 2.4957 0.2351 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9604 3.0390 -0.3626 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2379 -1.7578 -0.1104 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8319 0.0428 0.5758 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0772 2.0035 -0.5621 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5316 1.3334 0.7375 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3447 0.0490 0.5246 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5554 -1.1014 -0.1267 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3470 -2.4035 -0.0657 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3641 -0.4551 -1.7661 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5405 0.1527 1.7233 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0078 -0.4597 2.1812 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7578 0.6967 -1.0061 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1573 -2.4510 1.5874 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3727 0.9131 -1.3020 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8354 2.1874 1.2661 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0532 3.3385 0.2966 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3317 3.8384 0.2909 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7471 3.5094 -1.3299 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7573 1.2656 -1.3014 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9421 2.5086 -1.0109 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0142 2.3948 -2.2555 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1464 2.0479 1.2993 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6829 1.0994 1.3842 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2398 0.2671 -0.0701 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6915 -0.2760 1.5143 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3548 -0.8518 -1.1748 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8968 -0.6551 -1.6926 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5194 -2.7089 0.9722 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3136 -2.3035 -0.5688 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7915 -3.2175 -0.5428 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 13 1 0 0 0 0
2 4 1 0 0 0 0
2 9 1 0 0 0 0
3 12 1 0 0 0 0
3 36 1 0 0 0 0
4 18 1 0 0 0 0
5 14 1 0 0 0 0
5 42 1 0 0 0 0
6 17 1 0 0 0 0
6 22 1 0 0 0 0
7 17 2 0 0 0 0
8 18 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
10 14 1 0 0 0 0
10 24 1 0 0 0 0
11 13 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
12 15 1 0 0 0 0
12 27 1 0 0 0 0
13 17 1 0 0 0 0
13 28 1 0 0 0 0
14 18 1 0 0 0 0
14 29 1 0 0 0 0
15 16 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
16 19 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
19 20 1 0 0 0 0
19 34 1 0 0 0 0
19 35 1 0 0 0 0
20 21 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
21 22 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
22 23 1 0 0 0 0
22 41 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2S,8R,11R,13S,14S)-2,14-dihydroxy-8-methyl-9,16,17-trioxa-12-thiatricyclo[9.6.1.01,13]octadecane-10,15-dione
4.2 InChl
InChI=1S/C15H22O7S/c1-8-5-3-2-4-6-10(16)15-7-9(13(18)20-8)23-12(15)11(17)14(19)21-22-15/h8-12,16-17H,2-7H2,1H3/t8-,9-,10+,11-,12+,15-/m1/s1
4.3 InChlKey
HPOAGJTZDARPSL-SCIJBCKKSA-N
4.4 Canonical SMILES
C[C@@H]1CCCCC[C@@H]([C@]23C[C@H](C(=O)O1)S[C@H]2[C@H](C(=O)OO3)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
