3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 37 0 0 0 0 0 0 0999 V2000
4.2035 1.1372 -0.1030 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8634 -1.3321 0.1400 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3114 0.9989 -0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9925 -0.3681 0.6562 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5216 -0.6574 0.0735 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7442 -2.4855 1.1782 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2913 -2.0066 -1.1806 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4045 1.6939 0.8147 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9017 0.8054 -1.4448 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1117 1.9503 -0.1165 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0277 -0.1058 1.2209 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1767 -0.6433 -1.1299 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2803 0.5047 1.1607 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4295 -0.0328 -1.1901 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9814 0.5412 -0.0448 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9277 -0.9473 0.6924 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7758 -0.1385 1.7101 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5494 -2.1266 2.1947 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0643 -3.1783 0.9138 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6734 -3.0666 1.2234 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6123 -2.8248 -1.4525 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2898 -2.4502 -1.0835 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3302 -1.3245 -2.0306 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0500 1.8848 1.8341 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3059 1.0742 0.8838 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6978 2.6577 0.3827 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6578 0.0133 -1.4590 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3827 1.7252 -1.7991 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1286 0.5674 -2.1793 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4373 2.9489 -0.4348 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6304 2.0768 0.8577 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3749 1.6345 -0.8565 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4991 -0.1150 2.1675 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7983 -1.0734 -2.0477 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6984 0.9502 2.0595 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9714 -0.0073 -2.1316 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4293 1.4799 0.7789 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 37 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
2 7 1 0 0 0 0
3 4 1 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
4 16 1 0 0 0 0
4 17 1 0 0 0 0
5 11 2 0 0 0 0
5 12 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
8 26 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 13 1 0 0 0 0
11 33 1 0 0 0 0
12 14 2 0 0 0 0
12 34 1 0 0 0 0
13 15 2 0 0 0 0
13 35 1 0 0 0 0
14 15 1 0 0 0 0
14 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-(2,4,4-trimethylpentan-2-yl)phenol
4.2 InChl
InChI=1S/C14H22O/c1-13(2,3)10-14(4,5)11-6-8-12(15)9-7-11/h6-9,15H,10H2,1-5H3
4.3 InChlKey
ISAVYTVYFVQUDY-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)CC(C)(C)C1=CC=C(C=C1)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
