3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 48 0 1 0 0 0 0 0999 V2000
1.3011 -2.9220 -0.2320 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4838 -3.0112 -0.4676 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8322 2.4429 -0.7142 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0659 2.1845 0.2135 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2071 -1.0741 0.1899 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1659 -1.7005 0.4903 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3766 -2.0068 0.5384 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3037 -0.7431 0.1014 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7153 -1.2660 0.6783 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6486 -1.0681 0.7670 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1465 -0.4995 -0.5782 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7629 -0.1323 0.3719 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4578 0.2158 -0.3665 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5607 -0.4252 -0.7342 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6593 -0.4290 -0.6601 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9965 1.0262 1.1130 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4688 1.5221 0.1223 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5919 0.4403 -1.0992 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8718 0.2325 -0.4650 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0279 1.8917 0.7481 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6812 2.1839 0.3172 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8256 1.5987 -0.3581 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8827 1.5390 0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2968 -0.1411 0.7590 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2496 -0.8306 -0.8795 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2199 -1.9338 1.5604 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1676 -2.5143 1.4878 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0284 0.2821 0.3810 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4316 -0.7531 -0.9890 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4955 -1.9975 0.9273 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6510 -0.5743 1.5281 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9466 -2.0961 0.5249 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5321 -1.0481 1.8585 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3855 0.2365 -0.8638 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2372 -1.1847 -1.4302 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1418 -3.3313 0.0329 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2161 -3.6000 -0.2179 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3872 -1.3237 -1.3204 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6636 -1.4473 -1.0398 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3804 1.2660 1.9755 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5393 2.0343 0.3564 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2096 0.2070 -1.9621 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8045 -0.2752 -0.6952 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1993 2.7910 1.3335 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6762 3.2014 0.6988 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8503 3.1911 -0.0930 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8863 3.0772 0.5555 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 36 1 0 0 0 0
2 7 1 0 0 0 0
2 37 1 0 0 0 0
3 22 1 0 0 0 0
3 46 1 0 0 0 0
4 23 1 0 0 0 0
4 47 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 24 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
7 9 1 0 0 0 0
7 27 1 0 0 0 0
8 10 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 11 1 0 0 0 0
9 30 1 0 0 0 0
9 31 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 13 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 14 2 0 0 0 0
12 16 1 0 0 0 0
13 15 2 0 0 0 0
13 17 1 0 0 0 0
14 18 1 0 0 0 0
14 38 1 0 0 0 0
15 19 1 0 0 0 0
15 39 1 0 0 0 0
16 20 2 0 0 0 0
16 40 1 0 0 0 0
17 21 2 0 0 0 0
17 41 1 0 0 0 0
18 22 2 0 0 0 0
18 42 1 0 0 0 0
19 23 2 0 0 0 0
19 43 1 0 0 0 0
20 22 1 0 0 0 0
20 44 1 0 0 0 0
21 23 1 0 0 0 0
21 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R,5S)-1,7-bis(4-hydroxyphenyl)heptane-3,5-diol
4.2 InChl
InChI=1S/C19H24O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-4,7-10,18-23H,5-6,11-13H2/t18-,19+
4.3 InChlKey
GZVIQGVWSNEONZ-KDURUIRLSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1CCC(CC(CCC2=CC=C(C=C2)O)O)O)O
4.5 lsomeric SMILES
C1=CC(=CC=C1CC[C@H](C[C@H](CCC2=CC=C(C=C2)O)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 草果 |
Tsaoko |
Fructus tsaoko |
7. 相关靶点
8. 相关疾病
