3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 53 0 1 0 0 0 0 0999 V2000
-1.0527 1.0597 2.1679 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5920 2.5413 0.5640 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1485 -2.0751 0.5179 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5325 -2.4404 0.8127 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1813 -0.9280 -1.7939 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6561 -1.4172 -1.5148 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2759 0.5531 0.2062 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9931 1.2291 0.7538 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5660 1.1360 0.8021 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2546 0.6320 0.1102 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8376 0.4888 0.2326 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5669 1.2396 0.6262 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1439 1.0728 0.7846 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7999 0.6576 -0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3503 0.4048 0.1728 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4087 -0.4495 0.5532 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3046 1.2396 -1.1710 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8879 -0.7185 0.7817 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9004 0.9259 -0.9882 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5495 -0.9876 -0.0426 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4452 0.7014 -1.7669 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0031 -1.3363 0.2156 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0157 0.3083 -1.5541 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0678 -0.4120 -1.2027 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5670 -0.8229 -0.9522 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5557 -2.6026 1.7031 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2472 -0.5224 0.4206 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2931 0.6771 -0.8839 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9754 2.3047 0.5499 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5703 0.9881 1.8890 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1983 0.7554 -0.9788 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2787 -0.4489 0.3038 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8359 0.6174 -0.8583 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8053 -0.5919 0.4213 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6379 1.1115 1.7140 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5537 2.3254 0.4639 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1919 2.1525 0.5949 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1714 0.9600 1.8759 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0860 0.1054 2.3520 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9916 2.9621 1.2022 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9572 -0.8535 1.4527 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8258 2.1057 -1.6190 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4498 -1.1221 1.6908 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4767 1.8050 -1.4653 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8437 1.1541 -2.6709 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4447 0.7185 -2.4644 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2967 -2.7353 0.2876 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4783 -1.6930 -1.2711 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9071 -0.9254 -2.3156 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1609 -3.4618 2.0106 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5439 -2.9781 1.5159 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5879 -1.8809 2.5265 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 39 1 0 0 0 0
2 9 1 0 0 0 0
2 40 1 0 0 0 0
3 20 1 0 0 0 0
3 26 1 0 0 0 0
4 22 1 0 0 0 0
4 47 1 0 0 0 0
5 24 1 0 0 0 0
5 48 1 0 0 0 0
6 25 1 0 0 0 0
6 49 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 10 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
10 12 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 13 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 14 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 15 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
15 18 2 0 0 0 0
15 19 1 0 0 0 0
16 20 1 0 0 0 0
16 41 1 0 0 0 0
17 21 2 0 0 0 0
17 42 1 0 0 0 0
18 22 1 0 0 0 0
18 43 1 0 0 0 0
19 23 2 0 0 0 0
19 44 1 0 0 0 0
20 24 2 0 0 0 0
21 24 1 0 0 0 0
21 45 1 0 0 0 0
22 25 2 0 0 0 0
23 25 1 0 0 0 0
23 46 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(3R,5R)-3,5-dihydroxy-7-(4-hydroxy-3-methoxyphenyl)heptyl]benzene-1,2-diol
4.2 InChl
InChI=1S/C20H26O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)12-15(21)6-2-13-4-8-17(23)19(25)10-13/h4-5,8-11,15-16,21-25H,2-3,6-7,12H2,1H3/t15-,16-/m1/s1
4.3 InChlKey
RIDWNCYOYKOUAC-HZPDHXFCSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)CCC(CC(CCC2=CC(=C(C=C2)O)O)O)O)O
4.5 lsomeric SMILES
COC1=C(C=CC(=C1)CC[C@H](C[C@@H](CCC2=CC(=C(C=C2)O)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
7. 相关靶点
8. 相关疾病
