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
-2.1073 -1.0439 -1.5467 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2757 3.2877 -1.4079 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2299 0.5404 1.3931 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6532 -0.1083 -0.6905 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9453 0.8705 -2.1659 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6913 0.8369 -0.0606 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5928 -2.4081 0.1463 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8850 -2.6547 -0.7739 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7682 -2.4633 -1.3497 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0339 -0.5752 0.4360 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4259 -1.9256 2.4043 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8056 2.8962 1.3794 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4005 1.1585 -0.7179 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3680 -0.0486 -0.5627 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2274 2.4080 -0.2725 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7497 0.5894 -0.7809 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6592 1.8983 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0718 0.9028 0.0167 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2056 -0.6960 0.7859 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6976 3.2299 0.8989 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2277 -0.3653 1.6374 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9188 -0.3612 -0.0810 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6271 -1.4417 -0.8981 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1373 -1.7350 1.2332 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0553 -1.6676 -0.4015 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8012 -0.3428 -0.2404 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9648 0.6573 0.5614 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6374 2.0244 0.6357 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5201 -3.4629 0.4223 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1517 1.2513 -1.7861 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5921 -0.0237 -0.4477 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4152 2.6170 -0.3349 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8054 1.6987 1.0675 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5143 1.8277 -0.0168 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3447 4.0977 1.0748 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6545 2.6556 1.8279 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7043 3.6369 0.6825 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8726 -1.6424 -1.5853 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7199 2.8213 -2.1364 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1104 -0.7713 2.6335 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7602 -0.7224 0.9434 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9160 0.0225 -2.6405 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6319 -1.1806 -1.9630 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0549 -2.2319 0.5392 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0355 0.0557 -1.2362 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8057 0.3011 1.5884 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7730 2.4596 -0.3599 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6080 1.9776 1.1363 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8698 -2.9044 0.1658 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6738 -2.5755 -1.0134 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5931 0.2100 0.3138 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8053 -3.9215 -0.5282 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4177 -3.0611 0.9021 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0514 -4.2238 1.0535 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9424 2.9319 0.9326 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 15 1 0 0 0 0
2 39 1 0 0 0 0
3 18 1 0 0 0 0
3 21 1 0 0 0 0
4 18 1 0 0 0 0
4 22 1 0 0 0 0
5 16 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 24 1 0 0 0 0
7 29 1 0 0 0 0
8 23 1 0 0 0 0
8 49 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 19 1 0 0 0 0
15 17 1 0 0 0 0
15 20 1 0 0 0 0
16 17 1 0 0 0 0
16 31 1 0 0 0 0
17 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 40 1 0 0 0 0
22 23 1 0 0 0 0
22 41 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,4aR,5R,7S,7aR)-4a,5,7-trihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
4.2 InChl
InChI=1S/C17H26O12/c1-16(24)3-8(19)17(25)6(13(23)26-2)5-27-15(12(16)17)29-14-11(22)10(21)9(20)7(4-18)28-14/h5,7-12,14-15,18-22,24-25H,3-4H2,1-2H3/t7-,8-,9-,10+,11-,12-,14+,15+,16+,17-/m1/s1
4.3 InChlKey
RRKJSAASNMDKLI-NZHINYMZSA-N
4.4 Canonical SMILES
CC1(CC(C2(C1C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O)O)O)O
4.5 lsomeric SMILES
C[C@@]1(C[C@H]([C@]2([C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)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
