3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
63 66 0 1 0 0 0 0 0999 V2000
-1.1009 -2.1966 0.9948 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1707 -3.0365 -1.2629 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0548 -0.4924 2.0812 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9808 0.2692 0.1116 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0089 2.3360 -0.2102 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6283 0.8784 -0.0124 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4085 2.2573 -0.7188 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6277 -0.1657 -0.3808 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0739 0.3784 -0.1521 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2613 3.0789 -0.1195 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7404 -0.6470 0.5847 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5871 -0.6558 -1.6979 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7056 -0.2793 0.9033 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7552 0.5883 -1.3510 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1664 -1.6120 0.1967 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0836 3.0857 0.3929 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2061 -2.0918 -1.0925 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6587 -1.6331 -2.0647 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0189 -0.7271 0.7598 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0684 0.1406 -1.4944 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3870 2.3357 0.3183 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7004 -0.5171 -0.4391 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7339 -3.0975 0.0632 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2258 2.5039 -0.7834 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7559 1.4729 1.3504 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8022 0.9466 0.1791 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4334 1.8094 -0.8530 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9635 0.7783 1.2809 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7763 -1.1727 3.1062 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9126 -1.1559 0.1277 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6537 -1.6788 1.3488 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4978 -1.7000 -1.1666 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5084 1.1081 1.0568 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2392 2.1277 -1.7954 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3146 2.8697 -0.6159 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1841 4.0293 -0.6609 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4945 3.3074 0.9274 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7552 -0.2836 1.6068 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2639 -0.2804 -2.4599 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2011 2.1489 -1.1907 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2914 1.0894 -2.1951 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2027 4.0592 -0.1009 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8618 3.3019 1.4462 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6223 -2.0119 -3.0798 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5735 -1.2449 1.5345 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5986 0.3022 -2.4284 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7229 -0.8658 -0.5523 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6316 -4.1213 0.4411 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7994 -2.8500 0.0036 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9487 3.1715 -1.5949 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1104 1.3321 2.2133 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0824 1.9434 -1.7141 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2378 0.1172 2.0976 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1075 -1.2554 3.9693 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6491 -0.5984 3.4352 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0361 -2.1940 2.8075 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8722 -1.5021 0.1845 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2163 -1.2827 2.2707 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6251 -2.7719 1.3931 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7010 -1.3570 1.3359 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4638 -2.7934 -1.1916 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9432 -1.3137 -2.0287 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5374 -1.3780 -1.2914 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 17 1 0 0 0 0
2 23 1 0 0 0 0
3 13 1 0 0 0 0
3 29 1 0 0 0 0
4 26 1 0 0 0 0
4 30 1 0 0 0 0
5 10 1 0 0 0 0
5 16 1 0 0 0 0
5 40 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 33 1 0 0 0 0
7 10 1 0 0 0 0
7 34 1 0 0 0 0
7 35 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 36 1 0 0 0 0
10 37 1 0 0 0 0
11 15 1 0 0 0 0
11 38 1 0 0 0 0
12 18 2 0 0 0 0
12 39 1 0 0 0 0
13 19 2 0 0 0 0
14 20 1 0 0 0 0
14 41 1 0 0 0 0
15 17 2 0 0 0 0
16 21 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 18 1 0 0 0 0
18 44 1 0 0 0 0
19 22 1 0 0 0 0
19 45 1 0 0 0 0
20 22 2 0 0 0 0
20 46 1 0 0 0 0
21 24 2 0 0 0 0
21 25 1 0 0 0 0
22 47 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
24 27 1 0 0 0 0
24 50 1 0 0 0 0
25 28 2 0 0 0 0
25 51 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
27 52 1 0 0 0 0
28 53 1 0 0 0 0
29 54 1 0 0 0 0
29 55 1 0 0 0 0
29 56 1 0 0 0 0
30 31 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
32 62 1 0 0 0 0
32 63 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-propan-2-yloxyphenyl)methyl]propan-1-amine
4.2 InChl
InChI=1S/C27H31NO4/c1-19(2)32-22-11-8-20(9-12-22)17-28-15-14-23(24-6-4-5-7-25(24)29-3)21-10-13-26-27(16-21)31-18-30-26/h4-13,16,19,23,28H,14-15,17-18H2,1-3H3/t23-/m0/s1
4.3 InChlKey
VYGPHQDHZIAWRN-QHCPKHFHSA-N
4.4 Canonical SMILES
CC(C)OC1=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
