3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 60 0 1 0 0 0 0 0999 V2000
1.3370 2.4679 0.8956 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2989 3.2662 -1.3780 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6362 0.3526 2.1028 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3952 0.4099 -0.0276 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5999 -2.1655 -0.2068 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1312 -0.9327 0.0100 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8055 -2.3015 -0.6749 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2295 0.1854 -0.3948 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6162 -0.5605 -0.1135 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5829 -3.0104 -0.0807 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3713 0.7595 0.5461 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2518 0.6511 -1.7212 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2851 0.0616 0.9406 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2960 -0.8511 -1.2963 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4433 1.7903 0.1248 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4215 2.2462 -1.1735 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7619 -2.8074 0.3906 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4162 1.6965 -2.1220 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6339 0.3930 0.8119 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6449 -0.5198 -1.4250 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9950 -1.9506 0.2796 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3138 0.1023 -0.3709 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8758 3.4011 -0.0631 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3051 -1.0395 1.2891 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8275 -2.0685 -0.8333 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3969 0.9890 3.1276 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4477 -0.2461 1.1859 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9701 -1.2751 -0.9367 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2801 -0.3639 0.0729 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6525 1.3199 1.0408 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9750 -1.1304 1.0809 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6649 -2.1792 -1.7565 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6542 -2.9867 -0.5451 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7792 -3.2373 0.9741 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4334 -3.9612 -0.6059 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3388 0.4164 1.5747 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9060 0.2045 -2.4643 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7774 -1.9804 -1.1941 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8046 -1.3274 -2.1391 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9560 -3.7766 -0.0873 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5761 -3.0209 1.4513 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4285 2.0570 -3.1443 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2184 0.8769 1.5866 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1741 -0.7443 -2.3465 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3640 0.3603 -0.4726 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9579 3.2417 -0.1367 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6935 4.4198 0.2977 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6618 -0.9366 2.1593 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5957 -2.7733 -1.6274 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7478 1.9784 2.8149 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2120 0.3491 3.4823 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7241 1.1454 3.9773 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6276 0.4418 2.0049 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6146 -1.3710 -1.8063 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5771 1.8529 0.7959 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8276 0.7930 1.9849 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8622 2.0736 1.1263 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 23 1 0 0 0 0
2 16 1 0 0 0 0
2 23 1 0 0 0 0
3 13 1 0 0 0 0
3 26 1 0 0 0 0
4 29 1 0 0 0 0
4 30 1 0 0 0 0
5 10 1 0 0 0 0
5 17 1 0 0 0 0
5 38 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 31 1 0 0 0 0
7 10 1 0 0 0 0
7 32 1 0 0 0 0
7 33 1 0 0 0 0
8 11 2 0 0 0 0
8 12 1 0 0 0 0
9 13 1 0 0 0 0
9 14 2 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 15 1 0 0 0 0
11 36 1 0 0 0 0
12 18 2 0 0 0 0
12 37 1 0 0 0 0
13 19 2 0 0 0 0
14 20 1 0 0 0 0
14 39 1 0 0 0 0
15 16 2 0 0 0 0
16 18 1 0 0 0 0
17 21 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 42 1 0 0 0 0
19 22 1 0 0 0 0
19 43 1 0 0 0 0
20 22 2 0 0 0 0
20 44 1 0 0 0 0
21 24 2 0 0 0 0
21 25 1 0 0 0 0
22 45 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
24 27 1 0 0 0 0
24 48 1 0 0 0 0
25 28 2 0 0 0 0
25 49 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
27 29 2 0 0 0 0
27 53 1 0 0 0 0
28 29 1 0 0 0 0
28 54 1 0 0 0 0
30 55 1 0 0 0 0
30 56 1 0 0 0 0
30 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S)-3-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]propan-1-amine
4.2 InChl
InChI=1S/C25H27NO4/c1-27-20-10-7-18(8-11-20)16-26-14-13-21(22-5-3-4-6-23(22)28-2)19-9-12-24-25(15-19)30-17-29-24/h3-12,15,21,26H,13-14,16-17H2,1-2H3/t21-/m0/s1
4.3 InChlKey
LBMRVOOUBNQXAX-NRFANRHFSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)CNCC[C@@H](C2=CC3=C(C=C2)OCO3)C4=CC=CC=C4OC
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
