3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 54 0 0 0 0 0 0 0999 V2000
-0.4946 2.8612 0.4764 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1315 0.2028 1.5378 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6279 0.8572 2.8196 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9909 -1.3479 -0.5065 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7913 -2.7263 0.1315 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0714 -0.5498 0.2262 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6948 -3.5507 -0.5525 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2494 0.8396 -0.3886 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3210 -2.9358 -0.4578 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3049 1.6493 0.3639 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5800 -1.1928 -0.1902 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2214 -1.8004 -0.2838 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6193 0.1442 0.5762 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5105 -3.2488 0.6175 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1187 -2.0553 -1.4462 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7818 -2.6813 0.7044 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3899 -1.4875 -1.3593 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7387 1.2062 -0.0358 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5092 3.0184 -0.2646 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5068 1.5372 0.5288 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1761 1.8602 -1.1877 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7124 2.5221 -0.0582 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3817 2.8450 -1.7749 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1500 3.1761 -1.2101 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0440 0.8573 1.7338 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2646 -1.4643 -1.5619 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0629 -0.7692 -0.4688 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5479 -2.6045 1.1946 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7331 -3.2865 0.0823 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7985 -0.4491 1.2839 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0221 -1.0950 0.1874 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9529 -3.7079 -1.6078 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6707 -4.5531 -0.1058 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5419 0.7392 -1.4409 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2935 1.3773 -0.3689 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0022 1.7742 1.4101 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2588 1.1091 0.3642 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9850 -1.0529 -1.2016 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2671 -1.8982 0.2954 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4045 -0.0390 1.6309 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6538 0.5146 0.5722 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1780 -3.9310 1.3954 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5156 -1.8078 -2.2932 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4187 -2.9300 1.5491 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7202 -0.8111 -2.1429 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8456 2.9277 -1.3023 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5802 3.5974 -0.2536 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2667 3.5810 0.2901 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1335 1.6120 -1.6383 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7222 3.3538 -2.6720 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5416 3.9451 -1.6786 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9013 3.5553 -0.0702 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4350 -0.2572 2.3493 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 52 1 0 0 0 0
2 25 1 0 0 0 0
2 53 1 0 0 0 0
3 25 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 26 1 0 0 0 0
4 27 1 0 0 0 0
5 7 1 0 0 0 0
5 28 1 0 0 0 0
5 29 1 0 0 0 0
6 8 1 0 0 0 0
6 30 1 0 0 0 0
6 31 1 0 0 0 0
7 9 1 0 0 0 0
7 32 1 0 0 0 0
7 33 1 0 0 0 0
8 10 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
9 14 2 0 0 0 0
9 15 1 0 0 0 0
10 19 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 16 2 0 0 0 0
12 17 1 0 0 0 0
13 18 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 16 1 0 0 0 0
14 42 1 0 0 0 0
15 17 2 0 0 0 0
15 43 1 0 0 0 0
16 44 1 0 0 0 0
17 45 1 0 0 0 0
18 20 2 0 0 0 0
18 21 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 22 1 0 0 0 0
20 25 1 0 0 0 0
21 23 2 0 0 0 0
21 49 1 0 0 0 0
22 24 2 0 0 0 0
23 24 1 0 0 0 0
23 50 1 0 0 0 0
24 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[2-(4-heptylphenyl)ethyl]-6-hydroxybenzoic acid
4.2 InChl
InChI=1S/C22H28O3/c1-2-3-4-5-6-8-17-11-13-18(14-12-17)15-16-19-9-7-10-20(23)21(19)22(24)25/h7,9-14,23H,2-6,8,15-16H2,1H3,(H,24,25)
4.3 InChlKey
WBHQYBZRTAEHRR-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCC1=CC=C(C=C1)CCC2=C(C(=CC=C2)O)C(=O)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
