3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 56 0 1 0 0 0 0 0999 V2000
-2.1243 -1.0958 -1.7012 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3517 0.6809 1.2304 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6173 -0.1086 -0.7654 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6883 2.7885 -0.8417 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6281 0.9043 -0.1532 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8665 -2.6420 -0.5929 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6022 -2.4278 0.0696 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7656 -2.4749 -1.0904 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9610 -0.4313 0.5681 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5271 -1.7882 2.2933 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6824 3.0877 1.1417 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4463 1.1229 -0.9567 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4119 -0.0772 -0.7498 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2926 2.3993 -0.6708 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7064 1.8974 -0.3439 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7819 0.5462 -1.0366 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1427 0.9433 -0.1620 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2733 -0.6455 0.6369 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7821 3.3689 0.3889 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3334 -0.2365 1.4975 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8639 -0.2978 -0.0965 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6050 -1.4373 -0.7958 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0176 -1.6078 -0.2366 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2000 -1.6716 1.1225 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7497 -0.2678 -0.1646 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8817 0.7891 0.5223 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5432 2.1635 0.5018 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5176 -3.4821 0.3853 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1655 1.1584 -2.0203 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3378 2.9725 -1.6084 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8519 1.7907 0.7376 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6265 -0.0467 -0.6697 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9519 0.6661 -2.1150 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4360 1.8697 -0.2416 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7927 3.7559 0.1271 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4557 4.2290 0.4726 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7250 2.9036 1.3771 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2231 -0.7208 -2.5927 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2411 -0.5756 2.5208 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6748 -0.5725 0.9494 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5573 2.3809 -0.6861 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6383 -1.2656 -1.8782 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9939 -2.0934 0.7461 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0208 0.0587 -1.1761 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6892 0.5214 1.5703 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6959 2.5075 -0.5267 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5030 2.1554 1.0271 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8232 -2.8120 0.3635 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7897 -2.0784 -1.9780 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7307 -0.7078 1.4715 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7586 -4.0113 -0.5405 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4400 -3.0689 0.8045 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0568 -4.1870 1.0838 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1204 3.9554 1.1131 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 38 1 0 0 0 0
2 17 1 0 0 0 0
2 20 1 0 0 0 0
3 17 1 0 0 0 0
3 21 1 0 0 0 0
4 15 1 0 0 0 0
4 41 1 0 0 0 0
5 21 1 0 0 0 0
5 26 1 0 0 0 0
6 22 1 0 0 0 0
6 48 1 0 0 0 0
7 24 1 0 0 0 0
7 28 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 24 2 0 0 0 0
11 27 1 0 0 0 0
11 54 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 16 1 0 0 0 0
13 18 1 0 0 0 0
14 15 1 0 0 0 0
14 19 1 0 0 0 0
14 30 1 0 0 0 0
15 16 1 0 0 0 0
15 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
17 34 1 0 0 0 0
18 20 2 0 0 0 0
18 24 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
20 39 1 0 0 0 0
21 22 1 0 0 0 0
21 40 1 0 0 0 0
22 23 1 0 0 0 0
22 42 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 46 1 0 0 0 0
27 47 1 0 0 0 0
28 51 1 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (4aR,6S,7S)-4a,6-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate
4.2 InChl
InChI=1S/C17H26O11/c1-6-8(19)3-17(24)7(14(23)25-2)5-26-15(10(6)17)28-16-13(22)12(21)11(20)9(4-18)27-16/h5-6,8-13,15-16,18-22,24H,3-4H2,1-2H3/t6-,8+,9-,10?,11-,12+,13-,15?,16+,17+/m1/s1
4.3 InChlKey
IKSXXSBNUQXFLT-IMKNGZHYSA-N
4.4 Canonical SMILES
C[C@@H]1[C@H](C[C@]2(C1C(OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)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
