3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 33 0 0 0 0 0 0 0999 V2000
4.5583 -1.3740 0.0903 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4409 1.2402 0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9456 0.5147 0.0423 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5831 0.2828 -0.0369 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4111 2.1849 1.2844 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5618 2.2375 -1.1812 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1889 -0.3402 1.0708 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8077 0.7924 -0.9716 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6992 -0.5967 -1.1133 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5353 0.2673 0.9822 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4252 -0.9860 1.0871 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0439 0.1465 -0.9553 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7676 -1.4918 -1.1706 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6036 -0.6278 0.9250 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3527 -0.7426 0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7197 -1.5073 -0.1515 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4655 2.8451 1.2608 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2981 2.8295 1.3192 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3668 1.6312 2.2293 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5328 2.7498 -1.1500 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2043 3.0220 -1.1524 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5126 1.7388 -2.1563 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4747 -0.5427 1.8610 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6255 1.4663 -1.7967 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9684 -0.6062 -1.9174 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4932 0.9293 1.8399 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6530 -1.6776 1.8939 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7627 0.3386 -1.7475 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8576 -2.1774 -2.0082 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3456 -0.6405 1.7181 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5514 -2.2043 -0.1959 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6014 -1.9512 0.8721 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 32 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 5 1 0 0 0 0
2 6 1 0 0 0 0
3 7 2 0 0 0 0
3 8 1 0 0 0 0
4 9 2 0 0 0 0
4 10 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
5 19 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 11 1 0 0 0 0
7 23 1 0 0 0 0
8 12 2 0 0 0 0
8 24 1 0 0 0 0
9 13 1 0 0 0 0
9 25 1 0 0 0 0
10 14 2 0 0 0 0
10 26 1 0 0 0 0
11 15 2 0 0 0 0
11 27 1 0 0 0 0
12 15 1 0 0 0 0
12 28 1 0 0 0 0
13 16 2 0 0 0 0
13 29 1 0 0 0 0
14 16 1 0 0 0 0
14 30 1 0 0 0 0
16 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-(2-phenylpropan-2-yl)phenol
4.2 InChl
InChI=1S/C15H16O/c1-15(2,12-6-4-3-5-7-12)13-8-10-14(16)11-9-13/h3-11,16H,1-2H3
4.3 InChlKey
QBDSZLJBMIMQRS-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C1=CC=CC=C1)C2=CC=C(C=C2)O
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
