3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 44 0 1 0 0 0 0 0999 V2000
-1.3952 3.0348 -1.7986 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4030 3.3070 2.0628 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6813 2.1620 -0.9206 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6727 1.2137 -0.2281 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0924 3.0505 0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5090 0.3657 -1.2002 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8848 2.3258 1.1639 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4643 -0.5718 -0.5028 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9921 1.4577 0.6202 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0427 -1.8505 -0.1735 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7462 -0.1374 -0.2035 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1432 0.1382 0.8172 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9254 -2.7170 0.4712 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6288 -1.0040 0.4414 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2546 -0.6633 0.2753 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2183 -2.2939 0.7787 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9774 -0.1792 -0.8031 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5554 -1.8855 0.8546 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0294 -0.9381 -1.3163 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6074 -2.6442 0.3413 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3444 -2.1704 -0.7441 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0261 1.5860 -1.5283 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3587 1.8053 0.3924 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1352 0.5376 0.4458 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7662 3.7099 -0.5018 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6128 3.7492 0.5368 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0852 1.0137 -1.8722 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8406 -0.2130 -1.8511 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2040 1.7116 1.7634 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7306 2.0179 0.0522 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6641 2.5167 -2.5757 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0370 -2.1882 -0.4066 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0742 0.8659 -0.4600 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6479 3.7899 2.4403 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4124 -0.3951 1.4201 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6056 -3.7210 0.7345 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6355 -0.6744 0.6815 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9054 -2.9684 1.2811 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7542 0.7600 -1.2987 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9911 -2.2674 1.7012 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5998 -0.5727 -2.1653 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8528 -3.6038 0.7867 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1625 -2.7619 -1.1444 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 31 1 0 0 0 0
2 7 1 0 0 0 0
2 34 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 22 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
5 26 1 0 0 0 0
6 8 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
7 9 1 0 0 0 0
7 29 1 0 0 0 0
8 10 2 0 0 0 0
8 11 1 0 0 0 0
9 12 2 0 0 0 0
9 30 1 0 0 0 0
10 13 1 0 0 0 0
10 32 1 0 0 0 0
11 14 2 0 0 0 0
11 33 1 0 0 0 0
12 15 1 0 0 0 0
12 35 1 0 0 0 0
13 16 2 0 0 0 0
13 36 1 0 0 0 0
14 16 1 0 0 0 0
14 37 1 0 0 0 0
15 17 2 0 0 0 0
15 18 1 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 2 0 0 0 0
18 40 1 0 0 0 0
19 21 2 0 0 0 0
19 41 1 0 0 0 0
20 21 1 0 0 0 0
20 42 1 0 0 0 0
21 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-1,7-diphenylhept-1-ene-3,5-diol
4.2 InChl
InChI=1S/C19H22O2/c20-18(13-11-16-7-3-1-4-8-16)15-19(21)14-12-17-9-5-2-6-10-17/h1-11,13,18-21H,12,14-15H2/b13-11+
4.3 InChlKey
YSRHCYXKOMRFPK-ACCUITESSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)CCC(CC(C=CC2=CC=CC=C2)O)O
4.5 lsomeric SMILES
C1=CC=C(C=C1)CCC(CC(/C=C/C2=CC=CC=C2)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
