3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 57 0 1 0 0 0 0 0999 V2000
1.8113 -0.2213 -0.3773 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6833 2.0603 0.0942 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4973 -0.5159 1.4095 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5925 -2.6042 -0.3726 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4792 2.1049 0.5288 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8971 -2.3970 -1.0468 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6445 -2.2287 -1.8486 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8221 -0.5933 1.3797 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8043 0.7822 0.6364 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0847 -1.7313 0.3734 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5956 -0.2968 0.3237 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7620 -1.5647 0.1380 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7079 0.9085 0.6346 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6059 -1.3173 -0.8341 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5381 1.0049 -0.3448 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0276 0.9600 -0.2488 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9284 -0.5921 2.4656 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4875 -0.8669 2.1071 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5583 1.0039 -0.1802 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2889 -1.4730 -0.5080 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7089 -0.0743 -0.7666 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5582 2.2105 -0.7677 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6823 1.9934 0.0475 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6916 -2.5332 -0.9454 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4573 2.3762 -0.5186 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5800 3.6053 -1.3790 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8513 1.5561 1.4171 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2558 -2.6722 0.9109 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2236 -1.8821 -0.2887 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2161 -0.1012 -0.5596 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3821 -1.8969 1.1120 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3441 0.8560 1.6677 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9797 -1.0806 -1.8396 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8989 1.2554 -1.3520 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7438 0.1918 3.2092 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9273 -0.4227 2.0526 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9568 -1.5500 2.9981 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5433 -1.7897 2.6965 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6546 -0.9881 1.4062 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2373 -0.0493 2.7924 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3734 0.3196 -1.0052 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5803 0.0700 -1.3960 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5874 1.4980 -1.6034 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8576 2.6804 0.8722 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 -2.7829 0.0194 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2270 -3.4098 -1.3211 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6822 2.8896 0.4219 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3558 2.4224 -1.1433 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6665 2.9278 -1.0364 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0364 -1.2944 1.1876 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9282 -2.3215 -1.2403 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8118 2.1697 -0.3827 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4958 3.7487 -1.9631 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5815 4.3788 -0.6022 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2807 3.7711 -2.0350 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1768 -1.4492 -1.5037 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 15 1 0 0 0 0
2 15 1 0 0 0 0
2 22 1 0 0 0 0
3 11 1 0 0 0 0
3 50 1 0 0 0 0
4 12 1 0 0 0 0
4 51 1 0 0 0 0
5 13 1 0 0 0 0
5 52 1 0 0 0 0
6 20 2 0 0 0 0
7 24 1 0 0 0 0
7 56 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 17 1 0 0 0 0
8 18 1 0 0 0 0
9 16 1 0 0 0 0
9 19 1 0 0 0 0
9 27 1 0 0 0 0
10 20 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 30 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 24 1 0 0 0 0
14 33 1 0 0 0 0
15 34 1 0 0 0 0
16 21 2 0 0 0 0
16 25 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
19 23 2 0 0 0 0
19 41 1 0 0 0 0
20 21 1 0 0 0 0
21 42 1 0 0 0 0
22 23 1 0 0 0 0
22 26 1 0 0 0 0
22 43 1 0 0 0 0
23 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4R)-3,5,5-trimethyl-4-[(E,3R)-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/C19H30O7/c1-10-7-12(21)8-19(3,4)13(10)6-5-11(2)25-18-17(24)16(23)15(22)14(9-20)26-18/h5-7,11,13-18,20,22-24H,8-9H2,1-4H3/b6-5+/t11-,13+,14-,15-,16+,17-,18-/m1/s1
4.3 InChlKey
SZOPSAFLRCYJCX-ITEOXOHJSA-N
4.4 Canonical SMILES
CC1=CC(=O)CC(C1C=CC(C)OC2C(C(C(C(O2)CO)O)O)O)(C)C
4.5 lsomeric SMILES
CC1=CC(=O)CC([C@H]1/C=C/[C@@H](C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)(C)C
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
