3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 62 0 1 0 0 0 0 0999 V2000
2.4814 2.8392 -1.4415 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6145 -0.6539 1.4314 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7918 0.6623 0.1394 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9997 0.9601 -3.4617 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7556 0.7547 -1.4604 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8211 -1.2776 -0.6487 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2036 1.3927 1.4268 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2305 -0.1758 1.5163 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5611 0.2591 0.0710 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2278 -2.5840 -0.3308 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4116 -2.2639 2.0896 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3357 -3.8884 -1.3581 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4818 2.8784 0.2038 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5734 1.0882 -0.0619 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6741 1.6557 -1.4996 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9946 0.5062 0.1647 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4439 0.5453 -2.2285 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5161 0.0903 -1.2303 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4827 0.0202 0.1721 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0013 -0.5934 1.1741 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3651 2.0292 -2.1814 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8837 -1.0593 1.7383 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8485 -0.2711 0.3606 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1704 0.4955 0.3172 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2763 -1.1320 1.6506 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3664 -0.4534 0.3958 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2215 -1.6096 -0.5939 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8421 -2.2609 -0.4700 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6305 -3.3408 -1.5264 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8984 2.5511 1.2283 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5435 -0.5536 1.9436 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8474 3.3896 2.4695 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4124 1.9061 0.6550 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6072 1.3346 0.5496 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7756 -0.2999 -2.4334 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6944 -0.9861 -1.3304 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5273 -0.7374 -0.6197 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2645 1.1562 -2.3775 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2013 2.7413 -1.5710 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5541 2.5291 -3.1381 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9973 3.5045 -0.9231 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8536 -1.7874 2.5379 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7308 -0.7261 1.3528 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2671 1.2311 -4.0401 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3856 0.4352 -0.7920 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2011 1.0606 -0.6253 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5001 -0.8255 1.4184 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3808 -1.2425 -1.6152 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7112 -2.7231 0.5180 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6842 -2.9160 -2.5344 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3670 -4.1445 -1.4326 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4609 0.6249 -0.8245 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0875 -2.9252 0.5690 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2105 0.2978 1.7845 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9051 -1.3991 1.3506 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5380 -0.8024 3.0091 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2206 -4.5691 -2.0429 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3086 2.8497 3.3003 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4040 4.3165 2.3042 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8102 3.6431 2.7028 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 41 1 0 0 0 0
2 19 1 0 0 0 0
2 22 1 0 0 0 0
3 19 1 0 0 0 0
3 23 1 0 0 0 0
4 17 1 0 0 0 0
4 44 1 0 0 0 0
5 18 1 0 0 0 0
5 45 1 0 0 0 0
6 23 1 0 0 0 0
6 28 1 0 0 0 0
7 24 1 0 0 0 0
7 30 1 0 0 0 0
8 25 1 0 0 0 0
8 31 1 0 0 0 0
9 26 1 0 0 0 0
9 52 1 0 0 0 0
10 27 1 0 0 0 0
10 53 1 0 0 0 0
11 25 2 0 0 0 0
12 29 1 0 0 0 0
12 57 1 0 0 0 0
13 30 2 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 19 1 0 0 0 0
14 33 1 0 0 0 0
15 17 1 0 0 0 0
15 21 1 0 0 0 0
16 18 1 0 0 0 0
16 20 1 0 0 0 0
16 34 1 0 0 0 0
17 18 1 0 0 0 0
17 35 1 0 0 0 0
18 36 1 0 0 0 0
19 37 1 0 0 0 0
20 22 2 0 0 0 0
20 25 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
22 42 1 0 0 0 0
23 24 1 0 0 0 0
23 43 1 0 0 0 0
24 26 1 0 0 0 0
24 46 1 0 0 0 0
26 27 1 0 0 0 0
26 47 1 0 0 0 0
27 28 1 0 0 0 0
27 48 1 0 0 0 0
28 29 1 0 0 0 0
28 49 1 0 0 0 0
29 50 1 0 0 0 0
29 51 1 0 0 0 0
30 32 1 0 0 0 0
31 54 1 0 0 0 0
31 55 1 0 0 0 0
31 56 1 0 0 0 0
32 58 1 0 0 0 0
32 59 1 0 0 0 0
32 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (1S,4aS,5S,6S,7R,7aS)-1-[(2S,3R,4S,5S,6R)-3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7-trihydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate
4.2 InChl
InChI=1S/C19H28O13/c1-6(21)30-14-13(24)11(22)8(4-20)31-18(14)32-17-10-9(7(5-29-17)16(26)28-3)12(23)15(25)19(10,2)27/h5,8-15,17-18,20,22-25,27H,4H2,1-3H3/t8-,9-,10-,11-,12+,13+,14-,15+,17+,18+,19-/m1/s1
4.3 InChlKey
NPSNYEVBZIRVFW-FXYXNRIXSA-N
4.4 Canonical SMILES
CC(=O)O[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@H]3[C@H]([C@@H]([C@@H]([C@]3(C)O)O)O)C(=CO2)C(=O)OC)CO)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
