3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 55 0 1 0 0 0 0 0999 V2000
-1.7248 -1.3332 -2.2104 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6098 2.9413 2.1167 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5715 0.9495 0.1743 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2299 0.1238 -0.9791 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7339 0.2442 -1.2921 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1616 -0.1988 -0.1065 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9861 0.7949 0.5167 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2630 2.3556 -0.0901 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6262 0.1650 -0.3427 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0088 -1.6661 0.2858 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2577 -0.6535 0.9109 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8640 1.2172 -0.6580 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5724 3.1855 1.1518 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0570 2.8540 -1.2943 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3128 -0.4272 -1.3798 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2106 1.0828 0.5033 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2147 -2.0253 1.5999 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3296 -2.5804 -0.6875 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5478 1.4250 0.3016 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6499 -0.0851 -1.5815 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0752 -3.3659 1.9586 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4692 -3.9212 -0.3287 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2673 0.8410 -0.7409 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2668 -4.3140 0.9943 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1916 2.3908 1.1777 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7604 0.3173 -1.9118 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4294 -0.9293 -0.7685 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4663 1.2580 -1.6116 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5384 -0.3405 -2.1976 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1719 0.3796 0.7662 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2550 1.3742 1.4057 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1921 2.5018 -0.2570 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5077 -1.0272 1.6175 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2293 -0.7233 1.4154 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3080 -1.3356 0.0558 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8111 0.6638 -0.5356 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5975 0.9210 -1.6712 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2458 2.2357 -0.5766 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1457 2.7345 2.0550 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1168 4.1781 1.0484 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6405 3.3610 1.3148 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4201 3.6539 -1.7124 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9477 3.4422 -1.0639 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1582 2.2234 -2.1764 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6427 1.5335 1.3123 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4812 -1.2941 2.3569 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5096 -2.3329 -1.7256 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2224 -0.5322 -2.3898 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2326 -3.6716 2.9888 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7380 -4.6596 -1.0785 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3098 1.0974 -0.9110 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3762 -5.3577 1.2737 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3760 -1.6299 -2.8690 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 2.6210 0.9680 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 53 1 0 0 0 0
2 25 2 0 0 0 0
3 4 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
4 5 1 0 0 0 0
4 26 1 0 0 0 0
4 27 1 0 0 0 0
5 6 1 0 0 0 0
5 28 1 0 0 0 0
5 29 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 30 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 31 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
8 32 1 0 0 0 0
9 15 2 0 0 0 0
9 16 1 0 0 0 0
10 17 2 0 0 0 0
10 18 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 39 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 20 1 0 0 0 0
16 19 2 0 0 0 0
16 45 1 0 0 0 0
17 21 1 0 0 0 0
17 46 1 0 0 0 0
18 22 2 0 0 0 0
18 47 1 0 0 0 0
19 23 1 0 0 0 0
19 25 1 0 0 0 0
20 23 2 0 0 0 0
20 48 1 0 0 0 0
21 24 2 0 0 0 0
21 49 1 0 0 0 0
22 24 1 0 0 0 0
22 50 1 0 0 0 0
23 51 1 0 0 0 0
24 52 1 0 0 0 0
25 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxybenzaldehyde
4.2 InChl
InChI=1S/C22H29NO2/c1-16(2)23(17(3)4)13-12-20(19-8-6-5-7-9-19)21-14-18(15-24)10-11-22(21)25/h5-11,14-17,20,25H,12-13H2,1-4H3
4.3 InChlKey
DHTHWYZNJZNTIT-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)N(CCC(C1=CC=CC=C1)C2=C(C=CC(=C2)C=O)O)C(C)C
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
