3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
78 79 0 0 0 0 0 0 0999 V2000
2.1470 -2.1996 1.3837 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9780 -2.5793 0.4289 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0529 -0.3285 1.8266 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2583 -0.0145 1.0032 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2501 -0.2808 1.0203 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4642 -1.6596 -0.1728 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3865 -2.5514 -1.0818 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6189 2.9074 -0.9748 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8955 2.2476 0.1902 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3802 -0.6548 0.0417 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8705 -1.3513 -0.3579 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4898 1.5161 -0.3331 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1251 0.9721 0.2540 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2610 -0.9656 0.8140 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6827 -1.4131 0.3711 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3746 1.2472 0.4199 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9375 0.9104 0.9828 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4965 0.6070 -0.5416 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5916 -0.1588 -0.4164 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0702 0.4887 3.1369 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6022 -1.0788 -1.0669 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9163 -2.9384 -0.8775 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1714 -2.1687 1.1259 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7233 -2.2332 -1.8190 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6591 -3.7298 -0.0974 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4335 -3.1336 -2.1767 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6174 3.9896 0.1266 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4295 3.1522 -1.9285 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9118 3.0980 -1.7998 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0427 3.3926 -0.4389 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3347 2.7152 1.6124 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2111 2.1956 -0.6555 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1055 -1.3462 2.2273 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6077 1.9967 0.5732 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5789 1.7980 1.4893 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3505 0.8709 -1.1396 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5109 -0.0840 -0.9738 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0447 1.5710 2.9723 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7780 0.2603 3.7939 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9879 0.2406 3.6820 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3838 -1.8338 -1.2243 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2481 -0.8083 -2.0690 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1022 -0.2206 -0.6019 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3721 -2.6738 -1.7920 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7365 -3.6067 -1.1663 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2414 -3.5258 -0.2491 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0023 -2.8437 0.8898 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5758 -1.3240 1.6960 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4932 -2.7135 1.7890 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0945 -3.1285 -2.3352 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5218 -1.9403 -1.1265 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6009 -1.4678 -2.5948 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3006 -3.4032 0.7299 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1755 -4.5524 -0.6069 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7493 -4.1535 0.3363 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9046 -3.9638 -2.7159 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1764 -2.3594 -2.9092 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4952 -3.5115 -1.7605 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7549 4.9891 -0.3026 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6781 4.0133 0.6898 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4283 3.8220 0.8455 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4669 3.1563 -1.4055 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5210 4.1215 -2.4326 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3793 2.3777 -2.7033 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9714 2.3985 -2.6421 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9481 4.1058 -2.2329 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8136 2.9945 -1.1847 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6177 4.3228 -0.5146 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1492 3.6132 0.1556 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7087 3.1201 -1.4471 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4753 2.9171 2.2611 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9263 3.6368 1.5641 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9458 1.9481 2.1025 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7183 3.1683 -0.6524 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0080 1.9478 -1.7039 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9227 1.4661 -0.2513 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8852 -2.0883 2.3130 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0325 -2.3982 0.5431 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 77 1 0 0 0 0
2 15 1 0 0 0 0
2 78 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 20 1 0 0 0 0
3 33 1 0 0 0 0
4 14 2 0 0 0 0
4 16 1 0 0 0 0
5 15 2 0 0 0 0
5 17 1 0 0 0 0
6 10 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 11 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 12 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 13 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 14 1 0 0 0 0
10 18 2 0 0 0 0
11 15 1 0 0 0 0
11 19 2 0 0 0 0
12 16 2 0 0 0 0
12 18 1 0 0 0 0
13 17 2 0 0 0 0
13 19 1 0 0 0 0
16 34 1 0 0 0 0
17 35 1 0 0 0 0
18 36 1 0 0 0 0
19 37 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
26 56 1 0 0 0 0
26 57 1 0 0 0 0
26 58 1 0 0 0 0
27 59 1 0 0 0 0
27 60 1 0 0 0 0
27 61 1 0 0 0 0
28 62 1 0 0 0 0
28 63 1 0 0 0 0
28 64 1 0 0 0 0
29 65 1 0 0 0 0
29 66 1 0 0 0 0
29 67 1 0 0 0 0
30 68 1 0 0 0 0
30 69 1 0 0 0 0
30 70 1 0 0 0 0
31 71 1 0 0 0 0
31 72 1 0 0 0 0
31 73 1 0 0 0 0
32 74 1 0 0 0 0
32 75 1 0 0 0 0
32 76 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2,4-ditert-butyl-6-[1-(3,5-ditert-butyl-2-hydroxyphenyl)ethyl]phenol
4.2 InChl
InChI=1S/C30H46O2/c1-18(21-14-19(27(2,3)4)16-23(25(21)31)29(8,9)10)22-15-20(28(5,6)7)17-24(26(22)32)30(11,12)13/h14-18,31-32H,1-13H3
4.3 InChlKey
DXCHWXWXYPEZKM-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C1=C(C(=CC(=C1)C(C)(C)C)C(C)(C)C)O)C2=C(C(=CC(=C2)C(C)(C)C)C(C)(C)C)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
