3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 58 0 1 0 0 0 0 0999 V2000
2.6393 -0.3226 1.1055 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6264 1.7792 1.1069 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2581 0.7980 -1.8531 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8607 -2.0054 -1.2709 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7605 2.3031 -1.4323 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3365 -3.0864 -0.9367 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3517 -2.8999 2.0170 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5172 2.0242 -2.6760 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0710 0.1836 0.7066 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7912 0.6742 -0.0461 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1280 -1.3571 0.7094 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0414 0.2604 -1.3324 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3929 -0.9379 -0.4507 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3091 1.3390 -0.5339 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1702 -1.4068 0.3413 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6466 0.0103 -1.4054 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1648 0.7431 0.2861 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3380 0.7473 0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1010 0.6905 2.1651 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5183 0.4860 0.7357 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9249 -1.9589 -0.6655 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1709 -1.1929 -1.6873 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5440 1.3028 1.9022 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7233 1.4943 1.1226 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5234 -2.5264 1.3153 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8844 0.7804 -2.4492 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5087 2.0779 3.2128 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9350 1.7520 -0.2096 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1016 -1.6945 1.0857 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3564 -1.7793 1.3643 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4501 -0.0533 -2.2007 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2089 -0.6673 0.2306 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0085 1.8760 0.1177 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3834 -1.7773 -0.3301 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3724 0.3763 -0.3801 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4244 0.4317 -1.0311 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2476 0.4162 0.5277 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3344 1.8434 0.0250 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0111 1.7819 2.2051 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0417 0.4163 2.6567 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2917 0.2618 2.7658 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2376 -0.5323 0.9966 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0592 -1.6525 -2.6634 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6710 0.2467 2.1701 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9914 2.5150 0.8594 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2584 -2.1850 2.0519 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9152 -3.4045 0.7931 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8392 0.2408 -3.4013 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8569 0.9605 -2.1161 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7991 1.1024 -1.1046 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1390 -2.2623 -1.8700 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1307 1.8471 -2.0163 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4139 3.1552 3.0341 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4457 1.9345 3.7622 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3214 1.7553 3.8495 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6001 -3.6095 2.6336 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9879 2.4998 -3.3387 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 17 1 0 0 0 0
2 17 1 0 0 0 0
2 23 1 0 0 0 0
3 12 1 0 0 0 0
3 50 1 0 0 0 0
4 13 1 0 0 0 0
4 51 1 0 0 0 0
5 14 1 0 0 0 0
5 52 1 0 0 0 0
6 21 2 0 0 0 0
7 25 1 0 0 0 0
7 56 1 0 0 0 0
8 26 1 0 0 0 0
8 57 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 18 1 0 0 0 0
9 19 1 0 0 0 0
10 16 1 0 0 0 0
10 20 1 0 0 0 0
10 28 1 0 0 0 0
11 21 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 31 1 0 0 0 0
13 15 1 0 0 0 0
13 32 1 0 0 0 0
14 17 1 0 0 0 0
14 33 1 0 0 0 0
15 25 1 0 0 0 0
15 34 1 0 0 0 0
16 22 2 0 0 0 0
16 26 1 0 0 0 0
17 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
20 24 2 0 0 0 0
20 42 1 0 0 0 0
21 22 1 0 0 0 0
22 43 1 0 0 0 0
23 24 1 0 0 0 0
23 27 1 0 0 0 0
23 44 1 0 0 0 0
24 45 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
27 53 1 0 0 0 0
27 54 1 0 0 0 0
27 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4R)-3-(hydroxymethyl)-5,5-dimethyl-4-[(E,3S)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohex-2-en-1-one
4.2 InChl
InChI=1S/C19H30O8/c1-10(26-18-17(25)16(24)15(23)14(9-21)27-18)4-5-13-11(8-20)6-12(22)7-19(13,2)3/h4-6,10,13-18,20-21,23-25H,7-9H2,1-3H3/b5-4+/t10-,13-,14+,15+,16-,17+,18+/m0/s1
4.3 InChlKey
AURHKHAKYLTFJN-DSFNCLLUSA-N
4.4 Canonical SMILES
CC(C=CC1C(=CC(=O)CC1(C)C)CO)OC2C(C(C(C(O2)CO)O)O)O
4.5 lsomeric SMILES
C[C@@H](/C=C/[C@H]1C(=CC(=O)CC1(C)C)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)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
