3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
71 73 0 1 0 0 0 0 0999 V2000
1.1420 -0.2585 -1.2204 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0673 0.2349 -0.8836 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0209 -1.3417 -2.5484 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0287 -2.3415 1.3475 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3884 -2.2565 1.6844 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7332 -0.8438 2.1696 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4572 0.2384 1.0929 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8543 -1.9787 2.5003 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3674 -3.6875 0.8830 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0508 -0.1136 -0.2652 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8602 1.6449 1.5259 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5760 -0.5300 2.8884 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5769 -2.9219 3.6675 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4998 -4.0429 -0.3202 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8505 -3.7686 0.5325 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2129 -0.3407 -1.3373 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4243 -0.1948 -0.3753 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9104 1.7924 2.4058 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1600 2.7199 1.0229 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9835 -0.5171 -1.6118 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7722 -0.6630 -2.5739 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1575 -0.7511 -2.7111 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2786 3.0782 2.8020 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5281 4.0058 1.4192 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5874 4.1847 2.3087 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8692 0.1432 -2.3796 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4278 -0.6088 -1.7553 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1282 0.8383 -1.9515 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1222 2.2148 -1.7553 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2898 0.0998 -1.7552 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4986 0.2314 -0.9319 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2926 2.8611 -1.3579 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4603 0.7460 -1.3576 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4616 2.1267 -1.1589 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7093 -2.9965 2.4272 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0180 -2.4607 0.8139 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8348 -0.9320 2.1901 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6433 -0.6227 3.2288 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6006 0.3113 0.8863 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9207 -2.0128 2.2542 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1515 -4.4616 1.6281 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7723 0.2425 2.1530 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5054 -0.3163 3.4618 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9422 -0.2882 3.7403 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8339 -3.9655 3.4706 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5564 -2.8719 4.0570 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2178 -2.6280 4.5098 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5151 -3.2585 -1.0838 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8737 -4.9558 -0.7997 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5384 -4.2600 -0.0502 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4931 -3.8181 1.4170 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1683 -2.9251 -0.0913 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0591 -4.6821 -0.0369 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0634 -0.0276 0.4856 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4855 0.9651 2.8035 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6654 2.5916 0.3301 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1678 -0.8829 -3.4486 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5778 -1.0072 -3.6804 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1057 3.2186 3.4918 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0100 4.8673 1.0347 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8746 5.1859 2.6165 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2964 0.8370 -3.0103 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1137 -0.7415 -2.9809 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2169 2.7966 -1.9052 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2992 -0.9764 -1.9041 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8440 0.5449 -1.9216 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8652 0.9450 -0.1893 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8826 -0.7626 -0.6841 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2934 3.9360 -1.2022 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3702 0.1740 -1.2017 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3729 2.6297 -0.8489 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 26 1 0 0 0 0
2 27 1 0 0 0 0
2 31 1 0 0 0 0
3 27 2 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
5 6 1 0 0 0 0
5 35 1 0 0 0 0
5 36 1 0 0 0 0
6 7 1 0 0 0 0
6 37 1 0 0 0 0
6 38 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 39 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
8 40 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
9 41 1 0 0 0 0
10 16 2 0 0 0 0
10 17 1 0 0 0 0
11 18 2 0 0 0 0
11 19 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
12 44 1 0 0 0 0
13 45 1 0 0 0 0
13 46 1 0 0 0 0
13 47 1 0 0 0 0
14 48 1 0 0 0 0
14 49 1 0 0 0 0
14 50 1 0 0 0 0
15 51 1 0 0 0 0
15 52 1 0 0 0 0
15 53 1 0 0 0 0
16 21 1 0 0 0 0
17 20 2 0 0 0 0
17 54 1 0 0 0 0
18 23 1 0 0 0 0
18 55 1 0 0 0 0
19 24 2 0 0 0 0
19 56 1 0 0 0 0
20 22 1 0 0 0 0
20 27 1 0 0 0 0
21 22 2 0 0 0 0
21 57 1 0 0 0 0
22 58 1 0 0 0 0
23 25 2 0 0 0 0
23 59 1 0 0 0 0
24 25 1 0 0 0 0
24 60 1 0 0 0 0
25 61 1 0 0 0 0
26 28 1 0 0 0 0
26 62 1 0 0 0 0
26 63 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
29 32 1 0 0 0 0
29 64 1 0 0 0 0
30 33 2 0 0 0 0
30 65 1 0 0 0 0
31 66 1 0 0 0 0
31 67 1 0 0 0 0
31 68 1 0 0 0 0
32 34 2 0 0 0 0
32 69 1 0 0 0 0
33 34 1 0 0 0 0
33 70 1 0 0 0 0
34 71 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 3-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxybenzoate
4.2 InChl
InChI=1S/C30H37NO3/c1-22(2)31(23(3)4)19-18-27(25-14-10-7-11-15-25)28-20-26(30(32)33-5)16-17-29(28)34-21-24-12-8-6-9-13-24/h6-17,20,22-23,27H,18-19,21H2,1-5H3
4.3 InChlKey
YRJYQILAWNHFTB-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)N(CCC(C1=CC=CC=C1)C2=C(C=CC(=C2)C(=O)OC)OCC3=CC=CC=C3)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
