3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 67 0 1 0 0 0 0 0999 V2000
3.0817 -1.9867 -0.4038 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1641 1.0329 -0.5507 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9465 -3.2435 0.0879 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5192 2.6600 0.4814 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1912 2.7246 -0.2810 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6987 -0.5118 1.0126 N 0 0 1 0 0 0 0 0 0 0 0 0
-3.1585 -0.5856 1.0943 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1906 -1.4633 0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7525 -0.6127 -0.3258 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2720 -1.7951 0.3214 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2772 0.8493 0.6769 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5326 -1.8237 1.9093 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8272 -2.7847 -0.7016 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1959 -0.1737 -0.3860 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7998 1.8519 1.6918 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2729 -3.1554 -0.3977 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2172 -1.1131 -0.2435 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5082 1.1713 -0.5838 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5506 -0.7074 -0.2987 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8416 1.5770 -0.6393 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8629 0.6376 -0.4968 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4055 -2.1738 -0.1450 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1364 -0.8819 -0.1792 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4823 0.2994 0.1707 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4772 -0.8493 -0.5624 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4125 2.4229 -0.7557 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1689 1.5131 0.1377 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1638 0.3645 -0.5959 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5097 1.5456 -0.2457 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1497 2.5402 0.8612 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5584 2.6713 -0.6838 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5855 0.2432 1.6649 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2735 -1.0930 -0.9991 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7227 -2.4203 0.0665 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6870 -1.6146 -0.7717 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2179 0.0464 -1.0201 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3601 -2.2228 1.3284 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8859 -0.8886 0.3042 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1840 0.9115 0.7173 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5640 1.1667 -0.3317 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9899 -1.8465 2.8618 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5999 -1.8090 2.1563 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3404 -2.7655 1.3867 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7751 -2.3294 -1.6982 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2171 -3.6948 -0.7193 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8401 2.1371 1.5083 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6976 1.4898 2.7207 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2153 2.7767 1.6194 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3359 -3.6409 0.5834 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6351 -3.8534 -1.1615 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9879 -2.1643 -0.0910 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7206 1.9125 -0.6929 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3418 -1.4438 -0.1874 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0131 2.6366 -0.7946 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4454 0.2267 0.4788 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9993 -1.7611 -0.8408 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4989 2.5580 -0.7721 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0337 2.7605 -1.7263 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0278 3.0269 0.0731 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2024 0.3140 -0.9039 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5312 2.1700 0.0361 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0333 1.9428 1.7719 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7919 3.5480 1.0966 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9431 3.6961 -0.6548 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6615 2.3225 -1.7170 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1630 2.0850 0.0167 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 22 1 0 0 0 0
2 21 1 0 0 0 0
2 26 1 0 0 0 0
3 22 2 0 0 0 0
4 27 1 0 0 0 0
4 30 1 0 0 0 0
5 29 1 0 0 0 0
5 31 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 32 1 0 0 0 0
8 10 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 14 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 13 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 15 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
13 16 1 0 0 0 0
13 44 1 0 0 0 0
13 45 1 0 0 0 0
14 17 2 0 0 0 0
14 18 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
16 49 1 0 0 0 0
16 50 1 0 0 0 0
17 19 1 0 0 0 0
17 51 1 0 0 0 0
18 20 2 0 0 0 0
18 52 1 0 0 0 0
19 21 2 0 0 0 0
19 53 1 0 0 0 0
20 21 1 0 0 0 0
20 54 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 27 1 0 0 0 0
24 55 1 0 0 0 0
25 28 2 0 0 0 0
25 56 1 0 0 0 0
26 57 1 0 0 0 0
26 58 1 0 0 0 0
26 59 1 0 0 0 0
27 29 2 0 0 0 0
28 29 1 0 0 0 0
28 60 1 0 0 0 0
30 61 1 0 0 0 0
30 62 1 0 0 0 0
30 63 1 0 0 0 0
31 64 1 0 0 0 0
31 65 1 0 0 0 0
31 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[ethyl-[1-(4-methoxyphenyl)propan-2-yl]amino]butyl 3,4-dimethoxybenzoate
4.2 InChl
InChI=1S/C25H35NO5/c1-6-26(19(2)17-20-9-12-22(28-3)13-10-20)15-7-8-16-31-25(27)21-11-14-23(29-4)24(18-21)30-5/h9-14,18-19H,6-8,15-17H2,1-5H3
4.3 InChlKey
VYVKHNNGDFVQGA-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN(CCCCOC(=O)C1=CC(=C(C=C1)OC)OC)C(C)CC2=CC=C(C=C2)OC
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
