3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 54 0 0 0 0 0 0 0999 V2000
5.5811 -3.2026 -1.0024 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5812 -3.2025 1.0026 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7572 1.3156 0.8532 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7571 1.3155 -0.8533 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3325 1.3161 0.4123 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3326 1.3160 -0.4124 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5411 0.0626 0.3386 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5410 0.0626 -0.3386 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9877 1.3152 2.4116 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4251 2.6552 0.3825 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9877 1.3151 -2.4117 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4251 2.6552 -0.3826 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3092 1.3162 1.3601 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0233 1.3162 0.9477 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0234 1.3157 -0.9478 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3091 1.3157 -1.3602 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0858 -1.1590 0.7241 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0858 -1.1590 -0.7240 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6203 0.2853 -0.4574 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6203 0.2853 0.4574 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7836 -2.2760 0.2650 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7837 -2.2761 -0.2648 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3183 -0.8318 -0.9164 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3182 -0.8317 0.9166 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8999 -2.1125 -0.5553 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9000 -2.1124 0.5554 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5381 0.4472 2.9073 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5679 2.2162 2.8757 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0588 1.2993 2.6511 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8691 3.5138 0.7825 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4249 2.7739 -0.7074 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4560 2.7570 0.7434 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5678 2.2160 -2.8758 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5383 0.4469 -2.9074 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0589 1.2993 -2.6511 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8691 3.5138 -0.7826 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4559 2.7570 -0.7435 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4249 2.7740 0.7073 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4941 1.3164 2.4286 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8032 1.3127 1.7044 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8033 1.3118 -1.7045 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4941 1.3154 -2.4286 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2161 -1.3002 1.3558 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2161 -1.3003 -1.3557 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9900 1.2502 -0.7744 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9900 1.2502 0.7743 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4465 -3.2685 0.5523 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4467 -3.2684 -0.5522 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1868 -0.6990 -1.5560 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1867 -0.6988 1.5562 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1541 -4.0049 -0.6560 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1542 -4.0048 0.6562 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
1 51 1 0 0 0 0
2 26 1 0 0 0 0
2 52 1 0 0 0 0
3 5 1 0 0 0 0
3 7 1 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
5 13 2 0 0 0 0
5 15 1 0 0 0 0
6 14 2 0 0 0 0
6 16 1 0 0 0 0
7 17 2 0 0 0 0
7 19 1 0 0 0 0
8 18 2 0 0 0 0
8 20 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 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 14 1 0 0 0 0
13 39 1 0 0 0 0
14 40 1 0 0 0 0
15 16 2 0 0 0 0
15 41 1 0 0 0 0
16 42 1 0 0 0 0
17 21 1 0 0 0 0
17 43 1 0 0 0 0
18 22 1 0 0 0 0
18 44 1 0 0 0 0
19 23 2 0 0 0 0
19 45 1 0 0 0 0
20 24 2 0 0 0 0
20 46 1 0 0 0 0
21 25 2 0 0 0 0
21 47 1 0 0 0 0
22 26 2 0 0 0 0
22 48 1 0 0 0 0
23 25 1 0 0 0 0
23 49 1 0 0 0 0
24 26 1 0 0 0 0
24 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[2-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]propan-2-yl]phenol
4.2 InChl
InChI=1S/C24H26O2/c1-23(2,19-9-13-21(25)14-10-19)17-5-7-18(8-6-17)24(3,4)20-11-15-22(26)16-12-20/h5-16,25-26H,1-4H3
4.3 InChlKey
GIXXQTYGFOHYPT-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C1=CC=C(C=C1)C(C)(C)C2=CC=C(C=C2)O)C3=CC=C(C=C3)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
