3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 62 0 1 0 0 0 0 0999 V2000
-1.4386 -0.3282 1.0139 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1050 -0.9549 1.2991 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1602 0.9802 0.1336 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8898 -2.6683 0.3024 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7549 -2.2365 0.2134 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8740 0.4315 0.9425 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3743 0.9505 0.4901 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8956 3.3177 -1.5212 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8682 -0.7777 -0.8173 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7595 -0.0345 0.2514 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0180 1.1822 0.8915 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4806 -1.1152 -0.2119 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2297 0.0953 0.3877 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6325 0.7916 1.4341 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5135 -2.1148 -1.2582 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6618 0.0739 -2.0945 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8150 1.8454 2.0276 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0759 0.4071 -0.3355 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5345 -0.3020 0.0998 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5155 -1.4020 0.5120 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7950 -1.3294 -0.3213 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3653 0.0899 -0.3486 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2738 1.0842 -0.7623 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2657 -0.0746 0.0527 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5739 0.3683 -0.5362 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7588 2.5283 -0.7224 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3417 -0.8080 -1.1224 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8667 1.9500 0.1209 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5797 -1.8876 0.5633 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1584 -1.5782 -0.9752 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4557 0.8322 -0.3942 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7292 0.1485 2.3190 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1039 1.6857 1.7908 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4887 -1.9581 -1.7312 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8793 -2.6328 -1.9875 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6558 -2.7954 -0.4119 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5924 0.1874 -2.6610 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2837 1.0761 -1.8754 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9412 -0.4047 -2.7684 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2594 2.6952 2.4396 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7754 2.2317 1.6727 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0088 1.1467 2.8480 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0490 1.1733 -1.1066 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1806 -0.5019 -0.9211 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2916 -1.2617 1.7303 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7461 -1.3405 1.5818 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5815 -1.6605 -1.3455 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2151 0.1351 -1.0385 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9197 0.8503 -1.7753 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3455 -0.8306 0.8288 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4193 1.1295 -1.3094 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7493 2.9314 0.2955 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7663 2.6153 -1.1411 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6674 -2.7431 -0.6413 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5591 -2.1640 -0.3285 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1198 0.5267 1.5485 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5858 -1.5483 -0.3516 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7713 -1.3039 -1.9145 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2955 -0.4710 -1.5433 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2046 1.2497 0.0817 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2258 4.2315 -1.4843 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 19 1 0 0 0 0
2 10 1 0 0 0 0
2 45 1 0 0 0 0
3 19 1 0 0 0 0
3 23 1 0 0 0 0
4 20 1 0 0 0 0
4 54 1 0 0 0 0
5 21 1 0 0 0 0
5 55 1 0 0 0 0
6 22 1 0 0 0 0
6 56 1 0 0 0 0
7 25 1 0 0 0 0
7 60 1 0 0 0 0
8 26 1 0 0 0 0
8 61 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 15 1 0 0 0 0
9 16 1 0 0 0 0
10 11 1 0 0 0 0
10 18 1 0 0 0 0
11 14 1 0 0 0 0
11 17 1 0 0 0 0
11 28 1 0 0 0 0
12 13 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 14 1 0 0 0 0
13 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 24 2 0 0 0 0
18 43 1 0 0 0 0
19 20 1 0 0 0 0
19 44 1 0 0 0 0
20 21 1 0 0 0 0
20 46 1 0 0 0 0
21 22 1 0 0 0 0
21 47 1 0 0 0 0
22 23 1 0 0 0 0
22 48 1 0 0 0 0
23 26 1 0 0 0 0
23 49 1 0 0 0 0
24 25 1 0 0 0 0
24 50 1 0 0 0 0
25 27 1 0 0 0 0
25 51 1 0 0 0 0
26 52 1 0 0 0 0
26 53 1 0 0 0 0
27 57 1 0 0 0 0
27 58 1 0 0 0 0
27 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R,4S,5R,6R)-2-[(1S,4S,5R)-4-hydroxy-4-[(E,3S)-3-hydroxybut-1-enyl]-3,3,5-trimethylcyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
4.2 InChl
InChI=1S/C19H34O8/c1-10-7-12(8-18(3,4)19(10,25)6-5-11(2)21)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-6,10-17,20-25H,7-9H2,1-4H3/b6-5+/t10-,11+,12+,13-,14+,15+,16-,17-,19-/m1/s1
4.3 InChlKey
KAZMSBSNWWWNPL-DURQORFASA-N
4.4 Canonical SMILES
C[C@@H]1C[C@@H](CC([C@]1(/C=C/[C@H](C)O)O)(C)C)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)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
