3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 45 0 0 0 0 0 0 0999 V2000
0.4026 1.3354 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3581 -0.3191 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9550 -1.0167 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9553 1.0164 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3577 0.3187 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4029 -1.3357 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8206 2.7206 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7668 -0.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9460 -2.0710 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0221 3.3879 -1.2078 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4457 -0.8099 1.2078 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4243 -2.5787 -1.2081 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0218 3.3888 1.2081 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4455 -0.8088 -1.2081 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4230 -2.5795 1.2078 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4249 4.7234 -1.2082 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8038 -1.1287 1.2077 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3798 -3.5950 -1.2080 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4245 4.7243 1.2077 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8035 -1.1275 -1.2083 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3786 -3.5956 1.2080 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6261 5.3915 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4825 -1.2874 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8569 -4.1034 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7010 1.8100 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4178 0.5676 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7173 -2.3783 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8697 2.8820 -2.1582 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9316 -0.6896 2.1585 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0630 -2.1936 -2.1588 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8692 2.8834 2.1589 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9313 -0.6877 -2.1587 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0608 -2.1950 2.1585 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5819 5.2431 -2.1489 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3326 -1.2532 2.1481 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7524 -3.9904 -2.1484 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5812 5.2447 2.1481 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3323 -1.2511 -2.1488 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7503 -3.9917 2.1486 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9397 6.4314 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5399 -1.5356 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6009 -4.8946 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 2 0 0 0 0
1 5 1 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 5 2 0 0 0 0
3 6 1 0 0 0 0
3 9 1 0 0 0 0
4 25 1 0 0 0 0
5 26 1 0 0 0 0
6 27 1 0 0 0 0
7 10 2 0 0 0 0
7 13 1 0 0 0 0
8 11 2 0 0 0 0
8 14 1 0 0 0 0
9 12 2 0 0 0 0
9 15 1 0 0 0 0
10 16 1 0 0 0 0
10 28 1 0 0 0 0
11 17 1 0 0 0 0
11 29 1 0 0 0 0
12 18 1 0 0 0 0
12 30 1 0 0 0 0
13 19 2 0 0 0 0
13 31 1 0 0 0 0
14 20 2 0 0 0 0
14 32 1 0 0 0 0
15 21 2 0 0 0 0
15 33 1 0 0 0 0
16 22 2 0 0 0 0
16 34 1 0 0 0 0
17 23 2 0 0 0 0
17 35 1 0 0 0 0
18 24 2 0 0 0 0
18 36 1 0 0 0 0
19 22 1 0 0 0 0
19 37 1 0 0 0 0
20 23 1 0 0 0 0
20 38 1 0 0 0 0
21 24 1 0 0 0 0
21 39 1 0 0 0 0
22 40 1 0 0 0 0
23 41 1 0 0 0 0
24 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1,3,5-triphenylbenzene
4.2 InChl
InChI=1S/C24H18/c1-4-10-19(11-5-1)22-16-23(20-12-6-2-7-13-20)18-24(17-22)21-14-8-3-9-15-21/h1-18H
4.3 InChlKey
SXWIAEOZZQADEY-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C2=CC(=CC(=C2)C3=CC=CC=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
