3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 59 0 1 0 0 0 0 0999 V2000
1.2291 1.5074 0.1654 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0955 -0.6228 -0.2287 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8605 2.4903 0.5077 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7044 0.3934 1.4476 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5079 -1.9530 -0.2292 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2208 -2.1582 -1.3422 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6309 -2.9657 -1.5895 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4638 -0.5917 1.4746 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9702 0.6799 0.7100 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5221 0.5795 0.2041 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7240 -1.7408 0.4813 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8801 1.0175 -0.4622 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0851 1.8846 -0.4536 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7680 -0.2662 2.2470 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4349 -1.0665 2.5212 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3697 1.8145 -0.9291 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3763 0.7745 -0.2631 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5303 1.1125 0.6807 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7607 0.2548 0.3843 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5840 -1.3286 -0.6939 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3900 -1.2240 0.2708 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6195 0.0964 -1.0993 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1991 -1.4146 -0.6717 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9377 2.4632 -0.8738 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8191 3.1312 -1.5481 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7366 -2.8677 -0.7103 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0148 1.5112 1.4288 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8506 0.3761 1.0442 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4093 -0.2483 -0.5065 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7832 -2.1273 0.0714 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2269 -2.5706 0.9930 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6491 2.0921 -1.3597 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1964 2.7128 0.2559 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1335 -1.1457 2.7900 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5967 0.5271 2.9838 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5771 0.0661 1.5897 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8475 -1.8719 3.1402 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1466 -0.2485 3.1908 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5274 -1.4646 2.0553 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4283 1.0226 -1.6892 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6520 1.0626 -1.2867 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2239 0.9886 1.7262 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2651 0.6048 -0.5248 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1598 -1.6195 1.2678 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4552 -1.1137 -1.6967 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2635 0.3603 -1.9312 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9843 2.7931 -0.8778 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5551 2.6161 -1.8874 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4252 3.1310 -0.1762 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1701 3.4193 -2.3810 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8455 3.0704 -1.9229 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8066 3.9346 -0.8029 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4095 -3.2107 0.2770 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5246 -3.5343 -1.0720 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1328 2.6218 -0.4165 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4664 -0.1729 1.2362 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7149 -1.6139 -1.1167 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9390 -2.3668 -1.2601 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 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 18 1 0 0 0 0
3 55 1 0 0 0 0
4 19 1 0 0 0 0
4 56 1 0 0 0 0
5 21 1 0 0 0 0
5 57 1 0 0 0 0
6 20 2 0 0 0 0
7 26 1 0 0 0 0
7 58 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 27 1 0 0 0 0
10 13 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 20 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 22 2 0 0 0 0
12 24 1 0 0 0 0
13 16 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 25 1 0 0 0 0
16 40 1 0 0 0 0
17 18 1 0 0 0 0
17 41 1 0 0 0 0
18 19 1 0 0 0 0
18 42 1 0 0 0 0
19 21 1 0 0 0 0
19 43 1 0 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
21 44 1 0 0 0 0
22 46 1 0 0 0 0
23 26 1 0 0 0 0
23 45 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
25 52 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4R)-3,5,5-trimethyl-4-[(3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]cyclohex-2-en-1-one
4.2 InChl
InChI=1S/C19H32O7/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/h7,11,13-18,20,22-24H,5-6,8-9H2,1-4H3/t11-,13+,14-,15-,16+,17-,18-/m1/s1
4.3 InChlKey
NYLNHNDMNOPWAZ-ZLEFDVGRSA-N
4.4 Canonical SMILES
CC1=CC(=O)CC(C1CCC(C)OC2C(C(C(C(O2)CO)O)O)O)(C)C
4.5 lsomeric SMILES
CC1=CC(=O)CC([C@H]1CC[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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 长胡椒 |
- |
Piper elongatum |
7. 相关靶点
8. 相关疾病
