3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 52 0 0 0 0 0 0 0999 V2000
4.4685 1.1885 1.4554 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4471 1.1562 -1.4955 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0021 -1.9572 0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1824 -1.1238 0.4095 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2317 -1.0914 -0.3811 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5457 -2.9029 1.1746 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4304 -2.9528 -1.0946 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7421 -0.2532 -0.5257 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7284 -0.2232 0.5398 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8462 0.5260 -0.1797 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8282 0.5481 0.1640 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4318 1.4534 -1.1926 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4086 1.5169 1.1404 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7266 -1.2152 1.6906 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7184 -1.2696 -1.6379 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3904 0.4346 1.1013 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3731 0.4107 -1.1126 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8306 -0.4359 2.0364 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8182 -0.4982 -2.0136 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4371 2.5416 -1.6369 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9780 0.7086 -2.4246 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4079 2.6160 1.5427 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9588 0.8230 2.4001 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2103 -3.6369 1.4797 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8563 -2.3552 2.0717 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4207 -3.4677 0.8277 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2790 -3.5639 -0.7585 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3710 -3.6533 -1.3598 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7645 -2.4450 -2.0070 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3157 -0.1789 -1.5226 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2934 -0.1194 1.5275 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2875 1.9872 -0.7611 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2613 2.0385 0.6886 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3312 -1.8756 2.4544 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3307 -1.9525 -2.3805 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2449 -0.5167 3.0378 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2326 -0.6141 -3.0117 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5786 2.1208 -2.1712 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9258 3.2582 -2.3060 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0553 3.0958 -0.7722 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7048 -0.0553 -2.1266 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4825 1.4061 -3.1022 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1828 0.2123 -2.9912 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5515 2.2110 2.0924 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8924 3.3601 2.1842 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0235 3.1348 0.6574 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6904 0.0527 2.1316 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4587 1.5488 3.0508 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1661 0.3438 2.9846 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7043 0.9916 2.3783 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6841 0.9253 -2.4101 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 50 1 0 0 0 0
2 17 1 0 0 0 0
2 51 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
4 8 2 0 0 0 0
4 14 1 0 0 0 0
5 9 2 0 0 0 0
5 15 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 10 1 0 0 0 0
8 30 1 0 0 0 0
9 11 1 0 0 0 0
9 31 1 0 0 0 0
10 12 1 0 0 0 0
10 16 2 0 0 0 0
11 13 1 0 0 0 0
11 17 2 0 0 0 0
12 20 1 0 0 0 0
12 21 1 0 0 0 0
12 32 1 0 0 0 0
13 22 1 0 0 0 0
13 23 1 0 0 0 0
13 33 1 0 0 0 0
14 18 2 0 0 0 0
14 34 1 0 0 0 0
15 19 2 0 0 0 0
15 35 1 0 0 0 0
16 18 1 0 0 0 0
17 19 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
4. 国际命名与标识
4.1 IUPAC Name
4-[2-(4-hydroxy-3-propan-2-ylphenyl)propan-2-yl]-2-propan-2-ylphenol
4.2 InChl
InChI=1S/C21H28O2/c1-13(2)17-11-15(7-9-19(17)22)21(5,6)16-8-10-20(23)18(12-16)14(3)4/h7-14,22-23H,1-6H3
4.3 InChlKey
IJWIRZQYWANBMP-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)C1=C(C=CC(=C1)C(C)(C)C2=CC(=C(C=C2)O)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
