3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 43 0 1 0 0 0 0 0999 V2000
5.9395 0.5056 -0.1010 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9530 -0.4724 0.2149 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4219 -0.6284 0.2171 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4349 0.5992 -0.2691 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0815 -1.9340 -0.5459 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0662 1.9189 0.4555 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9171 -0.3213 0.1307 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9302 0.3087 -0.1378 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8693 -3.1499 -0.0657 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7796 3.1470 -0.1037 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6591 -0.3237 1.2899 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7020 0.2951 -1.2772 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4655 -0.0539 -1.1031 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4486 0.0715 1.1150 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0232 -0.0432 1.2112 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0662 0.0303 -1.1574 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8297 0.2264 -1.1820 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8128 -0.1934 1.2349 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6086 0.2317 -0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6217 -0.2142 0.0986 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1805 -0.8115 1.2734 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2152 0.7558 -1.3347 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9814 -2.1696 -0.4212 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2451 -1.8080 -1.6229 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0075 2.1135 0.3602 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2700 1.8451 1.5304 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7490 -3.2935 1.0128 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5051 -4.0518 -0.5686 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9363 -3.0589 -0.2887 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4066 4.0518 0.3872 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6007 3.2480 -1.1788 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8592 3.1008 0.0666 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2138 -0.5361 2.2567 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2799 0.4838 -2.2594 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8755 -0.0567 -2.0137 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8357 0.0867 2.0102 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6188 -0.0420 2.1201 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6855 0.0171 -2.0503 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2801 0.4392 -2.1477 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2400 -0.3823 2.2160 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3211 0.4661 0.7928 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3574 -0.4470 -0.6694 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 41 1 0 0 0 0
2 20 1 0 0 0 0
2 42 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 7 1 0 0 0 0
3 21 1 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
4 22 1 0 0 0 0
5 9 1 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
6 10 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 11 2 0 0 0 0
7 13 1 0 0 0 0
8 12 2 0 0 0 0
8 14 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 15 1 0 0 0 0
11 33 1 0 0 0 0
12 16 1 0 0 0 0
12 34 1 0 0 0 0
13 17 2 0 0 0 0
13 35 1 0 0 0 0
14 18 2 0 0 0 0
14 36 1 0 0 0 0
15 19 2 0 0 0 0
15 37 1 0 0 0 0
16 20 2 0 0 0 0
16 38 1 0 0 0 0
17 19 1 0 0 0 0
17 39 1 0 0 0 0
18 20 1 0 0 0 0
18 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(3S,4R)-4-(4-hydroxyphenyl)hexan-3-yl]phenol
4.2 InChl
InChI=1S/C18H22O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,17-20H,3-4H2,1-2H3/t17-,18+
4.3 InChlKey
PBBGSZCBWVPOOL-HDICACEKSA-N
4.4 Canonical SMILES
CCC(C1=CC=C(C=C1)O)C(CC)C2=CC=C(C=C2)O
4.5 lsomeric SMILES
CC[C@H](C1=CC=C(C=C1)O)[C@@H](CC)C2=CC=C(C=C2)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
