3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 49 0 1 0 0 0 0 0999 V2000
-0.0971 0.4764 1.8129 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3648 2.1092 1.0424 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3348 -2.2202 0.1313 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7295 -0.3854 -1.4218 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2567 1.1180 0.5495 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6046 0.7083 -0.0551 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9327 0.7856 -0.3547 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7762 1.0358 0.8783 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2708 1.1642 0.2595 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4765 0.3473 -0.1814 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0997 0.6530 0.2652 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7837 0.7707 0.4904 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9766 -0.0345 0.0329 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6089 -0.6179 0.4841 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7848 1.5782 -0.5078 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8329 -0.9723 -0.0837 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0086 1.2238 -1.0754 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5327 -0.0513 -0.8633 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3148 -1.1932 0.7136 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7105 0.3999 -1.0592 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4164 -1.9371 0.2911 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8121 -0.3443 -1.4818 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1649 -1.5128 -0.8067 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5575 -3.1013 0.9398 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2615 2.1995 0.7359 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7390 1.2081 -1.0224 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5999 -0.3724 -0.2495 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9503 -0.2969 -0.5296 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8455 1.2906 -1.3223 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7781 2.1072 1.1167 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6704 0.5165 1.8386 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5640 0.4480 -1.2696 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2687 -0.7049 0.0458 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9717 1.8362 0.3018 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6849 0.6890 1.5812 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6380 0.9569 2.4619 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0176 -1.2899 1.0963 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3838 2.5729 -0.6803 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5487 1.9457 -1.6820 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7365 -1.5325 1.5681 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4421 1.3073 -1.5924 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6909 -2.8473 0.8163 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3947 -0.0142 -2.3369 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0225 -2.0922 -1.1360 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9383 -1.3023 -1.1716 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1064 -4.0466 1.0050 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5909 -3.3270 0.4767 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4528 -2.7241 1.9628 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 36 1 0 0 0 0
2 9 2 0 0 0 0
3 16 1 0 0 0 0
3 24 1 0 0 0 0
4 18 1 0 0 0 0
4 45 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 25 1 0 0 0 0
6 8 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 9 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 11 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 10 1 0 0 0 0
10 12 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 14 2 0 0 0 0
11 15 1 0 0 0 0
12 13 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 19 2 0 0 0 0
13 20 1 0 0 0 0
14 16 1 0 0 0 0
14 37 1 0 0 0 0
15 17 2 0 0 0 0
15 38 1 0 0 0 0
16 18 2 0 0 0 0
17 18 1 0 0 0 0
17 39 1 0 0 0 0
19 21 1 0 0 0 0
19 40 1 0 0 0 0
20 22 2 0 0 0 0
20 41 1 0 0 0 0
21 23 2 0 0 0 0
21 42 1 0 0 0 0
22 23 1 0 0 0 0
22 43 1 0 0 0 0
23 44 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5R)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenylheptan-3-one
4.2 InChl
InChI=1S/C20H24O4/c1-24-20-13-16(9-12-19(20)23)8-11-18(22)14-17(21)10-7-15-5-3-2-4-6-15/h2-6,9,12-13,18,22-23H,7-8,10-11,14H2,1H3/t18-/m1/s1
4.3 InChlKey
JHJPDDBIHSFERA-GOSISDBHSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)CCC(CC(=O)CCC2=CC=CC=C2)O)O
4.5 lsomeric SMILES
COC1=C(C=CC(=C1)CC[C@H](CC(=O)CCC2=CC=CC=C2)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 高良姜 |
Alpiniae Officirum Rhizome |
- |
7. 相关靶点
8. 相关疾病
