3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 47 0 1 0 0 0 0 0999 V2000
-0.8538 -2.1409 -1.0123 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7278 -1.8582 1.2279 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1274 1.9306 -0.0503 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3990 -0.3040 -0.0495 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8482 -1.1987 0.0573 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7109 -1.0997 0.0210 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1334 -0.3572 0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9598 -0.2078 -0.0497 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4250 -1.1839 0.0846 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2863 -0.9710 0.0512 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6817 -0.3513 0.0484 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4684 -0.0355 -0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2301 0.1053 1.2371 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2679 -0.0565 -1.1731 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0285 0.2752 -1.2381 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9742 0.4979 1.1671 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3927 0.8752 1.2036 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4305 0.7135 -1.2067 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1213 1.1403 -1.2935 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0670 1.3630 1.1116 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9929 1.1795 -0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6404 1.6842 -0.1188 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3785 0.2523 -0.9949 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3746 0.4259 0.7693 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8382 -1.7632 0.9955 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7568 -1.8107 -0.8131 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1500 0.2185 -0.9265 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1187 0.3732 0.8276 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9346 0.3710 -0.9819 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9164 0.5190 0.7728 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4182 -1.7880 1.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4552 -1.9086 -0.7393 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3270 -1.5480 0.9835 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3556 -1.7077 -0.7592 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8796 -1.6429 -1.8472 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1523 -2.6312 1.1013 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7689 -0.1245 2.1934 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8360 -0.4130 -2.1039 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6300 -0.1417 -2.1585 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5331 0.2553 2.1297 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8259 1.2356 2.1327 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8881 0.9440 -2.1651 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5676 1.3909 -2.2514 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4709 1.7871 2.0262 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4911 2.3580 -0.1620 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4046 2.0431 -0.9758 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 35 1 0 0 0 0
2 6 1 0 0 0 0
2 36 1 0 0 0 0
3 21 1 0 0 0 0
3 46 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 23 1 0 0 0 0
4 24 1 0 0 0 0
5 7 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
7 28 1 0 0 0 0
8 10 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 11 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 12 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 13 2 0 0 0 0
11 14 1 0 0 0 0
12 15 2 0 0 0 0
12 16 1 0 0 0 0
13 17 1 0 0 0 0
13 37 1 0 0 0 0
14 18 2 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 21 1 0 0 0 0
18 42 1 0 0 0 0
19 22 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
22 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R,5R)-1-(4-hydroxyphenyl)-7-phenylheptane-3,5-diol
4.2 InChl
InChI=1S/C19H24O3/c20-17-10-6-16(7-11-17)9-13-19(22)14-18(21)12-8-15-4-2-1-3-5-15/h1-7,10-11,18-22H,8-9,12-14H2/t18-,19-/m1/s1
4.3 InChlKey
GIJBVGHAAVSQGB-RTBURBONSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)CCC(CC(CCC2=CC=C(C=C2)O)O)O
4.5 lsomeric SMILES
C1=CC=C(C=C1)CC[C@H](C[C@@H](CCC2=CC=C(C=C2)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
