3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 49 0 1 0 0 0 0 0999 V2000
-3.5685 1.0636 2.1639 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2287 3.4292 -1.1221 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3090 -1.7080 1.0972 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3921 -0.0434 0.3118 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1288 0.3883 0.9836 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0858 1.3792 -0.1861 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1413 2.5743 0.0185 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0755 -0.7964 0.7392 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6651 2.2228 0.2656 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7105 -1.7209 -0.4251 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3076 -2.3192 -0.3122 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0338 1.3855 -0.8178 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0321 -3.3034 -1.4496 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4599 1.0020 -0.5150 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6528 -3.9298 -1.3207 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7342 -0.1881 0.1588 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5053 1.8372 -0.9090 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0539 -0.5431 0.4386 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8248 1.4824 -0.6290 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0992 0.2922 0.0447 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1844 -2.5045 1.4646 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1230 0.0135 1.1951 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0961 1.7778 -0.3520 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8182 0.8695 -1.1183 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4912 3.1642 0.8743 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0945 -0.4170 0.5869 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1315 -1.3961 1.6576 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1054 3.1623 0.3706 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5741 1.7100 1.2309 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8066 -1.1808 -1.3740 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4479 -2.5329 -0.4590 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5524 -1.5285 -0.3405 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2053 -2.8323 0.6517 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0085 1.9332 -1.7691 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5354 0.4685 -1.0059 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7869 -4.0983 -1.4449 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1074 -2.7891 -2.4147 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5267 0.4289 2.8994 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1587 3.6958 -1.2202 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5479 -4.4606 -0.3692 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1285 -3.1655 -1.3784 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4850 -4.6465 -2.1307 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8810 -0.7951 0.4424 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3039 2.7679 -1.4328 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6296 2.1426 -0.9412 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9778 0.6518 -0.0341 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5715 -3.3892 1.9809 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6408 -2.8637 0.5853 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5334 -1.9829 2.1745 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 38 1 0 0 0 0
2 7 1 0 0 0 0
2 39 1 0 0 0 0
3 18 1 0 0 0 0
3 21 1 0 0 0 0
4 20 1 0 0 0 0
4 46 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 22 1 0 0 0 0
6 7 1 0 0 0 0
6 23 1 0 0 0 0
6 24 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 26 1 0 0 0 0
8 27 1 0 0 0 0
9 12 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 11 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 13 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 14 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 15 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 18 1 0 0 0 0
16 43 1 0 0 0 0
17 19 2 0 0 0 0
17 44 1 0 0 0 0
18 20 2 0 0 0 0
19 20 1 0 0 0 0
19 45 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R,5S)-1-(4-hydroxy-3-methoxyphenyl)decane-3,5-diol
4.2 InChl
InChI=1S/C17H28O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h8,10-11,14-15,18-20H,3-7,9,12H2,1-2H3/t14-,15+/m0/s1
4.3 InChlKey
QYXKQNMJTHPKBP-LSDHHAIUSA-N
4.4 Canonical SMILES
CCCCCC(CC(CCC1=CC(=C(C=C1)O)OC)O)O
4.5 lsomeric SMILES
CCCCC[C@@H](C[C@@H](CCC1=CC(=C(C=C1)O)OC)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
