3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 47 0 1 0 0 0 0 0999 V2000
-0.3024 -0.8731 0.1700 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7433 0.7493 1.1245 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0691 0.6569 1.3206 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5081 0.2862 -0.4497 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1881 -2.8650 0.7050 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5657 -1.7737 -0.5257 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0466 0.8516 -1.7338 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3942 3.3631 0.4005 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0846 -1.0092 -0.2073 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4768 -0.8139 0.4478 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9652 -0.6677 0.7880 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4086 -0.5497 -0.7531 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2081 -0.1472 -1.4491 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3718 -0.6301 1.0826 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5944 -1.5045 0.8025 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3205 -1.0745 -0.4715 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5850 0.4332 -0.4517 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4937 0.0990 -1.7394 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3139 1.2166 -0.1020 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4501 0.3117 1.4563 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0417 0.2797 -2.2664 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3232 0.9560 1.7815 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6033 2.7053 0.0702 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9583 -2.0472 -0.5450 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7880 -1.7238 0.9756 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0405 -1.3772 1.6259 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7900 -1.4918 -1.1642 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0373 -0.8937 2.0948 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2940 -1.4312 1.6453 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7590 -1.3711 -1.3647 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3803 0.6562 0.2699 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8333 0.6465 -2.6073 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5687 1.1123 -0.8974 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3867 0.6271 1.9062 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3867 -0.5694 -2.4829 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3585 0.7044 -3.2250 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4739 1.0490 -1.7388 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2978 1.8135 2.4388 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3086 2.8725 0.8911 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0051 3.1456 -0.8474 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0066 0.4315 -1.2720 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7394 -3.0984 1.5356 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0933 -1.5150 0.2491 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3478 0.6590 -2.3820 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6011 4.3070 0.5091 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 14 1 0 0 0 0
2 14 1 0 0 0 0
2 19 1 0 0 0 0
3 11 1 0 0 0 0
3 22 1 0 0 0 0
4 12 1 0 0 0 0
4 41 1 0 0 0 0
5 15 1 0 0 0 0
5 42 1 0 0 0 0
6 16 1 0 0 0 0
6 43 1 0 0 0 0
7 17 1 0 0 0 0
7 44 1 0 0 0 0
8 23 1 0 0 0 0
8 45 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
9 24 1 0 0 0 0
10 12 1 0 0 0 0
10 20 1 0 0 0 0
10 25 1 0 0 0 0
11 26 1 0 0 0 0
12 18 1 0 0 0 0
12 27 1 0 0 0 0
13 18 2 0 0 0 0
13 21 1 0 0 0 0
14 15 1 0 0 0 0
14 28 1 0 0 0 0
15 16 1 0 0 0 0
15 29 1 0 0 0 0
16 17 1 0 0 0 0
16 30 1 0 0 0 0
17 19 1 0 0 0 0
17 31 1 0 0 0 0
18 32 1 0 0 0 0
19 23 1 0 0 0 0
19 33 1 0 0 0 0
20 22 2 0 0 0 0
20 34 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
22 38 1 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R,4S,5S,6R)-2-[[(1S,4aS,5S,7aR)-5-hydroxy-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
4.2 InChl
InChI=1S/C15H22O8/c1-6-4-8(17)7-2-3-21-14(10(6)7)23-15-13(20)12(19)11(18)9(5-16)22-15/h2-4,7-20H,5H2,1H3/t7-,8-,9-,10+,11-,12+,13-,14+,15-/m1/s1
4.3 InChlKey
HPPZDIWRKXHSGN-YZOFQBIQSA-N
4.4 Canonical SMILES
CC1=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
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
