3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 51 0 1 0 0 0 0 0999 V2000
-2.2986 -0.6950 0.0600 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5088 0.7693 -0.2499 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0187 2.2078 -0.9606 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3004 2.9550 -0.1045 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9031 -0.1644 0.4344 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9758 -3.1457 1.1049 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2656 -2.2618 -1.7596 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1938 1.4594 -0.0663 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7265 1.6390 -0.4564 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6135 -0.0081 -0.1519 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8312 0.6354 0.2701 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6122 -0.9031 0.5820 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3852 -0.1393 0.3736 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4320 -1.4344 -0.4282 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7897 0.3985 0.3261 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9458 -2.3818 0.4116 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6279 -0.3103 -0.4426 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8274 -1.4289 -0.9794 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1165 1.6267 1.1104 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0599 -0.1354 -0.7794 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9633 -0.9091 0.1397 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9366 -0.3526 0.8764 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2471 1.1150 0.8762 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2771 1.4639 -0.1867 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3785 1.8634 0.9367 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6082 1.5472 -1.5426 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6943 -0.3031 -1.2053 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8021 0.8589 1.3456 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5984 -0.6803 1.6576 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1030 -0.3328 1.4168 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3176 -2.3090 0.2195 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2804 -1.4686 -1.2570 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9158 -2.6807 -0.6414 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9312 -2.6244 0.8194 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9429 2.0621 -0.6949 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3977 3.0564 0.8578 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8396 0.0880 1.3713 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4757 2.4581 0.7993 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9541 1.4469 2.1778 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1516 1.9454 0.9794 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2376 -0.4969 -1.8008 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2946 0.9306 -0.8301 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1049 -2.9203 0.7355 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8287 -1.9871 0.1889 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5570 -0.9950 1.4956 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6535 1.3723 1.8624 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3594 1.7403 0.7629 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8983 1.2583 -1.1934 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2013 0.8928 -0.0468 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5284 2.5281 -0.1326 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
2 11 1 0 0 0 0
2 13 1 0 0 0 0
3 8 1 0 0 0 0
3 35 1 0 0 0 0
4 9 1 0 0 0 0
4 36 1 0 0 0 0
5 10 1 0 0 0 0
5 37 1 0 0 0 0
6 16 1 0 0 0 0
6 43 1 0 0 0 0
7 18 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 25 1 0 0 0 0
9 11 1 0 0 0 0
9 26 1 0 0 0 0
10 12 1 0 0 0 0
10 27 1 0 0 0 0
11 28 1 0 0 0 0
12 16 1 0 0 0 0
12 29 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 30 1 0 0 0 0
14 18 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
15 17 2 0 0 0 0
15 19 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
17 18 1 0 0 0 0
17 20 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
20 21 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
21 22 2 0 0 0 0
21 44 1 0 0 0 0
22 23 1 0 0 0 0
22 45 1 0 0 0 0
23 24 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4S)-3-methyl-2-[(Z)-pent-2-enyl]-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopent-2-en-1-one
4.2 InChl
InChI=1S/C17H26O7/c1-3-4-5-6-10-9(2)12(7-11(10)19)23-17-16(22)15(21)14(20)13(8-18)24-17/h4-5,12-18,20-22H,3,6-8H2,1-2H3/b5-4-/t12-,13+,14+,15-,16+,17+/m0/s1
4.3 InChlKey
NGPYRFLYLKLRDH-STYMYLCXSA-N
4.4 Canonical SMILES
CC/C=C\CC1=C([C@H](CC1=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)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
