3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 47 0 0 0 0 0 0 0999 V2000
-4.8200 0.0009 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8201 -0.0010 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2667 0.0015 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2668 -0.0011 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1231 -1.1141 0.4649 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1229 1.1215 0.4460 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1222 1.1155 -0.4655 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1226 -1.1235 -0.4465 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0318 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0303 -0.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7282 -1.1146 0.4651 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7280 1.1216 0.4462 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7272 1.1150 -0.4653 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7277 -1.1234 -0.4463 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9646 -0.4653 -1.1147 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9647 0.4469 -1.1223 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9639 0.4670 1.1141 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9642 -0.4476 1.1218 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3594 -0.4665 -1.1137 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3594 0.4486 -1.1214 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3588 0.4658 1.1150 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3590 -0.4458 1.1228 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0566 -0.0011 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0568 0.0023 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6014 -0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6015 -0.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6517 -1.9912 0.8309 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6512 2.0048 0.7971 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6500 1.9930 -0.8317 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6506 -2.0070 -0.7977 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1989 -1.9913 0.8308 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1986 2.0043 0.7971 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1971 1.9913 -0.8309 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1981 -2.0060 -0.7972 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4368 -0.8321 -1.9919 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4368 0.7986 -2.0057 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4356 0.8341 1.9910 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4360 -0.7999 2.0048 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9028 -0.8301 -1.9808 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9027 0.7975 -1.9947 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9017 0.8281 1.9831 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9021 -0.7932 1.9969 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1427 -0.0022 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1428 0.0036 0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 5 2 0 0 0 0
1 7 1 0 0 0 0
2 4 1 0 0 0 0
2 6 2 0 0 0 0
2 8 1 0 0 0 0
3 15 2 0 0 0 0
3 17 1 0 0 0 0
4 16 2 0 0 0 0
4 18 1 0 0 0 0
5 11 1 0 0 0 0
5 27 1 0 0 0 0
6 12 1 0 0 0 0
6 28 1 0 0 0 0
7 13 2 0 0 0 0
7 29 1 0 0 0 0
8 14 2 0 0 0 0
8 30 1 0 0 0 0
9 11 2 0 0 0 0
9 13 1 0 0 0 0
9 25 1 0 0 0 0
10 12 2 0 0 0 0
10 14 1 0 0 0 0
10 26 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
15 19 1 0 0 0 0
15 35 1 0 0 0 0
16 20 1 0 0 0 0
16 36 1 0 0 0 0
17 21 2 0 0 0 0
17 37 1 0 0 0 0
18 22 2 0 0 0 0
18 38 1 0 0 0 0
19 23 2 0 0 0 0
19 39 1 0 0 0 0
20 24 2 0 0 0 0
20 40 1 0 0 0 0
21 23 1 0 0 0 0
21 41 1 0 0 0 0
22 24 1 0 0 0 0
22 42 1 0 0 0 0
23 43 1 0 0 0 0
24 44 1 0 0 0 0
25 26 3 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-phenyl-4-[2-(4-phenylphenyl)ethynyl]benzene
4.2 InChl
InChI=1S/C26H18/c1-3-7-23(8-4-1)25-17-13-21(14-18-25)11-12-22-15-19-26(20-16-22)24-9-5-2-6-10-24/h1-10,13-20H
4.3 InChlKey
NXWCDEUPFKTZSD-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C2=CC=C(C=C2)C#CC3=CC=C(C=C3)C4=CC=CC=C4
4.5 lsomeric SMILES
-
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
