3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 64 0 1 0 0 0 0 0999 V2000
4.9124 -1.9593 1.8530 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5122 -1.3789 0.1467 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3749 2.5444 -2.1416 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2119 -3.5737 0.0711 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1956 -1.4890 0.0983 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1876 0.3208 -0.5090 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1609 -0.6875 0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2499 -0.5520 -0.5036 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6376 -0.1230 -0.3643 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9815 1.7338 0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8908 -0.9945 1.2805 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0282 -0.8623 0.7547 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5711 0.2156 -1.3597 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5859 2.7700 -0.8145 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1934 1.9828 1.3875 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3521 -1.2415 0.8415 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4181 -2.7682 -0.4223 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2656 -0.9100 -0.1327 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9058 -0.1810 -1.2475 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1970 -0.3414 0.9321 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4022 4.0552 -0.3042 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6141 -3.1382 -1.6607 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0098 3.2681 1.8976 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6143 4.3042 1.0518 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2810 -2.0430 1.4057 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2415 1.0253 0.6557 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3660 -1.1009 0.8844 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9056 -4.5480 -2.1497 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4549 1.6322 0.3318 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5794 -0.4938 0.5603 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0276 3.6607 -2.9324 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6237 0.8727 0.2841 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9987 0.3168 -1.5914 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5114 -1.7081 -0.1209 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1077 -0.6021 1.1669 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6181 0.4669 -0.3504 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2142 -0.6851 -1.5875 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2417 -0.3080 1.8376 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0795 -1.8416 1.9521 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3399 -1.1350 1.5461 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2637 0.7927 -2.2284 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4932 1.1945 2.0711 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6287 0.0787 -2.0123 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8718 -2.4479 -2.4703 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5458 -3.0609 -1.4473 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0961 4.9084 -0.8995 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1727 3.4617 2.9539 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4710 5.3044 1.4504 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9270 -1.5889 2.1659 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5515 -3.0999 1.2999 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3425 1.6338 0.6988 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3495 -2.1651 1.1019 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6569 -5.2890 -1.3829 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3154 -4.7706 -3.0441 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9648 -4.6669 -2.4014 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4899 2.6967 0.1191 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4899 -1.0848 0.5245 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0010 4.0502 -2.6155 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7449 4.4368 -2.9588 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1497 3.3001 -3.9592 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5687 1.3455 0.0327 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 25 1 0 0 0 0
2 18 1 0 0 0 0
2 25 1 0 0 0 0
3 14 1 0 0 0 0
3 31 1 0 0 0 0
4 17 2 0 0 0 0
5 8 1 0 0 0 0
5 11 1 0 0 0 0
5 17 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 33 1 0 0 0 0
7 8 1 0 0 0 0
7 34 1 0 0 0 0
7 35 1 0 0 0 0
8 36 1 0 0 0 0
8 37 1 0 0 0 0
9 12 2 0 0 0 0
9 13 1 0 0 0 0
10 14 1 0 0 0 0
10 15 2 0 0 0 0
11 20 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 16 1 0 0 0 0
12 40 1 0 0 0 0
13 19 2 0 0 0 0
13 41 1 0 0 0 0
14 21 2 0 0 0 0
15 23 1 0 0 0 0
15 42 1 0 0 0 0
16 18 2 0 0 0 0
17 22 1 0 0 0 0
18 19 1 0 0 0 0
19 43 1 0 0 0 0
20 26 2 0 0 0 0
20 27 1 0 0 0 0
21 24 1 0 0 0 0
21 46 1 0 0 0 0
22 28 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
23 24 2 0 0 0 0
23 47 1 0 0 0 0
24 48 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
26 29 1 0 0 0 0
26 51 1 0 0 0 0
27 30 2 0 0 0 0
27 52 1 0 0 0 0
28 53 1 0 0 0 0
28 54 1 0 0 0 0
28 55 1 0 0 0 0
29 32 2 0 0 0 0
29 56 1 0 0 0 0
30 32 1 0 0 0 0
30 57 1 0 0 0 0
31 58 1 0 0 0 0
31 59 1 0 0 0 0
31 60 1 0 0 0 0
32 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[3-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)propyl]-N-benzylpropanamide
4.2 InChl
InChI=1S/C27H29NO4/c1-3-27(29)28(18-20-9-5-4-6-10-20)16-15-22(23-11-7-8-12-24(23)30-2)21-13-14-25-26(17-21)32-19-31-25/h4-14,17,22H,3,15-16,18-19H2,1-2H3
4.3 InChlKey
SRADCMOCDMFMPS-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC(=O)N(CCC(C1=CC2=C(C=C1)OCO2)C3=CC=CC=C3OC)CC4=CC=CC=C4
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
