3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 72 0 1 0 0 0 0 0999 V2000
2.1441 -0.4249 0.4711 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3225 -1.2377 -1.7009 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0985 -1.0599 0.5096 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5433 -5.0493 0.6132 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7818 0.5640 -0.9221 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7589 1.1330 0.0635 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9429 -0.5413 2.5717 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6080 2.2497 2.7833 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4265 2.6801 0.1670 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8089 -1.7732 0.9008 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4307 0.5174 1.7972 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0263 2.7877 0.0542 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5984 2.2947 -2.9882 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0846 3.3820 -1.3657 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1633 -1.8137 0.2185 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6005 -1.5184 -0.2643 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0603 -3.3208 -0.0463 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3265 -2.7994 0.1503 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3533 -3.9158 -0.2197 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9600 -0.9345 -0.3492 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7776 -1.2174 -1.7519 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9050 -3.5691 -1.2607 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5390 -0.2751 0.2101 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4291 -2.5719 -1.9807 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2511 0.2767 1.4478 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1741 -0.2309 0.0703 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8304 1.7224 1.7120 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3292 1.9154 -0.7452 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0299 2.5700 0.4524 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3450 -0.4298 1.0326 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4897 0.5351 0.7227 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9787 1.9673 0.5650 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7855 2.0159 -0.3922 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5968 2.6561 -2.0511 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1848 3.4157 -0.4751 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1579 -1.6716 1.3111 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5724 -3.7725 0.8128 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5473 -2.8152 1.2256 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2723 -2.9853 -0.3698 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5282 -4.2357 -1.2546 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6160 0.1063 -0.3259 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4040 -0.2193 -2.0034 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2502 -1.9401 -2.3799 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8203 -1.2758 -2.0794 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0583 -4.5952 -1.5814 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0426 -1.2174 -0.0042 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9736 -2.7293 -2.9009 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4676 -5.3341 0.5120 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3388 0.2377 1.3116 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4770 -0.5352 -0.9399 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7819 1.7521 2.0325 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2460 1.8921 -0.5674 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6609 3.5876 0.6194 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0125 -0.3106 2.0706 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0401 0.2160 -0.1701 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6981 2.3686 1.5465 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0804 1.7132 -1.4063 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5731 2.3950 -2.4723 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5380 3.7394 -1.9068 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2465 -1.4428 2.3702 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8121 3.7386 0.5028 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9130 4.1444 -0.8436 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3325 3.1726 2.9172 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7379 1.8256 -0.1757 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1080 -1.9007 -0.0157 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9664 0.7801 2.6103 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2732 2.4481 -0.8229 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7863 2.7798 -3.8097 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7145 4.2806 -1.3990 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 23 1 0 0 0 0
2 20 1 0 0 0 0
2 24 1 0 0 0 0
3 20 1 0 0 0 0
3 26 1 0 0 0 0
4 19 1 0 0 0 0
4 48 1 0 0 0 0
5 23 1 0 0 0 0
5 28 1 0 0 0 0
6 26 1 0 0 0 0
6 33 1 0 0 0 0
7 25 1 0 0 0 0
7 60 1 0 0 0 0
8 27 1 0 0 0 0
8 63 1 0 0 0 0
9 29 1 0 0 0 0
9 64 1 0 0 0 0
10 30 1 0 0 0 0
10 65 1 0 0 0 0
11 31 1 0 0 0 0
11 66 1 0 0 0 0
12 32 1 0 0 0 0
12 67 1 0 0 0 0
13 34 1 0 0 0 0
13 68 1 0 0 0 0
14 35 1 0 0 0 0
14 69 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 20 1 0 0 0 0
15 36 1 0 0 0 0
16 18 1 0 0 0 0
16 21 1 0 0 0 0
17 19 1 0 0 0 0
17 22 1 0 0 0 0
17 37 1 0 0 0 0
18 19 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
19 40 1 0 0 0 0
20 41 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
22 24 2 0 0 0 0
22 45 1 0 0 0 0
23 25 1 0 0 0 0
23 46 1 0 0 0 0
24 47 1 0 0 0 0
25 27 1 0 0 0 0
25 49 1 0 0 0 0
26 30 1 0 0 0 0
26 50 1 0 0 0 0
27 29 1 0 0 0 0
27 51 1 0 0 0 0
28 29 1 0 0 0 0
28 34 1 0 0 0 0
28 52 1 0 0 0 0
29 53 1 0 0 0 0
30 31 1 0 0 0 0
30 54 1 0 0 0 0
31 32 1 0 0 0 0
31 55 1 0 0 0 0
32 33 1 0 0 0 0
32 56 1 0 0 0 0
33 35 1 0 0 0 0
33 57 1 0 0 0 0
34 58 1 0 0 0 0
34 59 1 0 0 0 0
35 61 1 0 0 0 0
35 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R,4S,5S,6R)-2-[[(1S,4aR,5R,7S,7aS)-5-hydroxy-7-methyl-7-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
4.2 InChl
InChI=1S/C21H34O14/c1-21(35-20-17(30)15(28)13(26)10(6-23)33-20)4-8(24)7-2-3-31-18(11(7)21)34-19-16(29)14(27)12(25)9(5-22)32-19/h2-3,7-20,22-30H,4-6H2,1H3/t7-,8+,9+,10+,11+,12+,13-,14-,15-,16+,17+,18-,19-,20+,21-/m0/s1
4.3 InChlKey
MITBZAODGSBUIS-YSCABPIUSA-N
4.4 Canonical SMILES
CC1(CC(C2C1C(OC=C2)OC3C(C(C(C(O3)CO)O)O)O)O)OC4C(C(C(C(O4)CO)O)O)O
4.5 lsomeric SMILES
C[C@@]1(C[C@H]([C@H]2[C@@H]1[C@@H](OC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)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
