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
-1.7896 -3.7171 0.6106 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9743 2.2748 -1.8625 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7122 -0.4186 -1.1640 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2146 2.6287 0.5999 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1806 1.2877 0.9798 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0984 -2.2668 0.3051 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3488 -2.5671 -0.1142 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7889 -1.1235 -0.4444 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3143 -1.4014 0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2514 -0.9178 -0.0356 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7608 -1.7569 -0.2279 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9002 0.2814 -0.7385 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6830 -0.5835 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3141 0.5482 -0.2813 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9034 0.3106 -1.0465 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2952 -0.4190 1.2231 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3680 -0.0645 -0.9401 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5320 1.4011 0.7889 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7568 1.3956 -0.8450 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1481 0.6661 1.4246 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6744 0.1824 -0.5179 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8383 1.6478 1.2114 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3791 1.5733 0.3906 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9095 1.0384 0.5579 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3709 -2.8274 -1.1792 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1219 -2.0611 1.3836 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6937 -3.1809 0.1773 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7408 -1.3182 -1.5225 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2436 -0.1901 -0.2641 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9979 -0.5241 -0.4399 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2754 -1.1223 1.1971 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8229 -1.8282 -0.2556 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3012 -0.7739 1.0513 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1124 -2.6089 0.3674 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8169 -2.0797 -1.2754 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2937 1.1813 -0.5711 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8912 0.1217 -1.8246 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1989 -4.4543 0.3804 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4185 0.1761 -2.0098 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1202 -1.1192 2.0350 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1877 -0.7337 -1.7773 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7041 1.8786 1.3052 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6261 0.7928 2.3924 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0071 2.3165 2.0512 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5886 2.9607 -1.5480 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5412 -0.1357 -0.7405 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5524 2.5895 1.5111 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1495 1.9018 1.7335 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 38 1 0 0 0 0
2 19 1 0 0 0 0
2 45 1 0 0 0 0
3 21 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 24 1 0 0 0 0
5 48 1 0 0 0 0
6 7 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 25 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 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 15 2 0 0 0 0
13 16 1 0 0 0 0
14 17 2 0 0 0 0
14 18 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 1 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
20 23 1 0 0 0 0
20 43 1 0 0 0 0
21 24 2 0 0 0 0
22 24 1 0 0 0 0
22 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(5R)-7-(3,4-dihydroxyphenyl)-5-hydroxyheptyl]benzene-1,2-diol
4.2 InChl
InChI=1S/C19H24O5/c20-15(8-5-14-7-10-17(22)19(24)12-14)4-2-1-3-13-6-9-16(21)18(23)11-13/h6-7,9-12,15,20-24H,1-5,8H2/t15-/m1/s1
4.3 InChlKey
KCWHZHZEQUHBCW-OAHLLOKOSA-N
4.4 Canonical SMILES
C1=CC(=C(C=C1CCCCC(CCC2=CC(=C(C=C2)O)O)O)O)O
4.5 lsomeric SMILES
C1=CC(=C(C=C1CCCC[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
