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
-1.3048 -2.1863 -1.0541 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2798 -2.0376 1.1955 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4401 2.1056 -0.0173 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4056 2.1392 -0.1013 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0067 -0.4131 -0.0508 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2701 -1.2675 0.0352 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2910 -1.2537 0.0049 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5263 -0.3826 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5692 -0.4029 -0.0451 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8450 -1.1669 0.0589 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8692 -1.2121 0.0417 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0730 -0.2921 0.0384 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0821 -0.3158 0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6084 0.1575 1.2356 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6550 0.0011 -1.2181 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6462 0.0479 -1.1775 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6023 0.1751 1.1911 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7445 0.9665 1.2167 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7767 0.8296 -1.2533 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7823 0.8570 -1.1966 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7239 1.0036 1.1559 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3315 1.3164 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3111 1.3310 -0.0664 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0069 0.1633 -0.9842 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0048 0.2997 0.7832 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2810 -1.8517 0.9612 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3149 -1.9481 -0.8440 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4889 0.3295 0.8367 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5215 0.2129 -0.9204 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5483 0.3075 0.7925 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5656 0.1960 -0.9649 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8976 -1.8727 -0.7801 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8605 -1.7901 0.9628 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9155 -1.9336 -0.7840 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8883 -1.8097 0.9616 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3121 -1.6703 -1.8783 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6789 -2.7880 1.0518 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1573 -0.1077 2.1875 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2449 -0.3829 -2.1477 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2245 -0.3033 -2.1149 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1508 -0.0727 2.1475 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1675 1.3216 2.1524 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2244 1.0774 -2.2119 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2297 1.1227 -2.1507 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1354 1.3914 2.0838 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7114 2.2469 -0.9406 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6788 2.2599 -1.0269 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,5R)-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-/m1/s1
4.3 InChlKey
GZVIQGVWSNEONZ-RTBURBONSA-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
7. 相关靶点
8. 相关疾病
