3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 50 0 1 0 0 0 0 0999 V2000
-0.2760 -0.0230 -0.3499 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8529 -0.9375 -0.0645 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9132 2.4897 -0.9501 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5135 2.8317 0.2845 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7340 0.4293 1.6425 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9501 1.6916 2.3423 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6656 -3.2092 -0.6094 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1967 0.2176 -1.0110 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3858 -1.0847 -0.7080 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8017 1.3311 -0.0216 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9100 -1.0129 -1.1324 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1061 0.1115 -0.6798 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4571 -1.4592 0.7653 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5752 1.4818 -0.1855 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0868 1.6329 -0.3562 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8379 0.4297 0.2171 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7152 -0.0704 -0.8915 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9524 0.7232 -2.4477 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2554 -0.8698 -0.3516 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8313 0.8819 1.4234 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6644 -0.5570 1.7369 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3050 -2.9187 1.0962 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9052 -2.1096 0.2508 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8481 -1.8942 -1.2905 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5140 2.1618 -0.1150 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8144 1.7514 -0.2312 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8157 -0.7870 -2.1996 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4217 -1.9810 -0.9662 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2218 0.0535 -1.7712 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2849 1.6413 0.8593 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3236 1.7412 -1.4222 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9051 0.5129 -0.0160 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3812 -0.8897 -1.4424 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0227 -0.8410 -1.6079 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3048 0.8292 -1.1035 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0028 -0.4169 0.1058 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1297 -0.0713 -3.1810 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9318 1.0951 -2.5855 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6238 1.5552 -2.6908 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7148 -0.8416 2.7823 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0694 -3.5062 0.5775 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3192 -3.2839 0.7931 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4126 -3.1116 2.1690 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4903 -2.3470 1.2358 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9896 -1.9844 0.3310 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1482 2.3630 -1.8851 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4767 2.8985 0.1683 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8130 0.2258 1.8779 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0915 -3.9858 -0.2082 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
2 12 1 0 0 0 0
2 19 1 0 0 0 0
3 14 1 0 0 0 0
3 46 1 0 0 0 0
4 15 1 0 0 0 0
4 47 1 0 0 0 0
5 16 1 0 0 0 0
5 48 1 0 0 0 0
6 20 2 0 0 0 0
7 23 1 0 0 0 0
7 49 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 11 1 0 0 0 0
9 13 1 0 0 0 0
9 24 1 0 0 0 0
10 20 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 14 1 0 0 0 0
12 29 1 0 0 0 0
13 21 2 0 0 0 0
13 22 1 0 0 0 0
14 15 1 0 0 0 0
14 30 1 0 0 0 0
15 16 1 0 0 0 0
15 31 1 0 0 0 0
16 19 1 0 0 0 0
16 32 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
19 23 1 0 0 0 0
19 33 1 0 0 0 0
20 21 1 0 0 0 0
21 40 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4R)-3,5,5-trimethyl-4-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohex-2-en-1-one
4.2 InChl
InChI=1S/C16H26O7/c1-8-4-9(18)5-16(2,3)10(8)7-22-15-14(21)13(20)12(19)11(6-17)23-15/h4,10-15,17,19-21H,5-7H2,1-3H3/t10-,11+,12-,13-,14+,15+/m0/s1
4.3 InChlKey
FOONTNRMWNJWCL-PMKSJIGOSA-N
4.4 Canonical SMILES
CC1=CC(=O)CC([C@H]1CO[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)(C)C
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
