3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
70 73 0 1 0 0 0 0 0999 V2000
1.6648 1.9429 0.2306 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1451 -1.9914 2.6263 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0659 0.8932 -0.9700 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7988 -4.1787 0.1094 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3091 0.2895 -1.3049 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7158 0.9690 -2.6183 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7355 2.0786 -2.3819 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4749 0.0045 -0.3851 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0042 1.5157 -1.7484 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7319 0.6088 -0.5753 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2763 1.1321 -0.6140 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2922 -0.8677 0.7015 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7808 0.3141 0.3100 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3396 -1.1437 1.5796 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4344 -0.0977 -1.9929 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5839 -0.5534 1.3834 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1581 1.5445 -0.2752 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3218 -1.1743 -1.4384 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3068 1.7971 -0.9751 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9794 1.8702 1.0422 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2199 2.7739 1.0372 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3442 3.4441 1.7524 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3581 2.4240 -0.3060 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0307 2.4971 1.7113 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0127 -1.7575 -0.2154 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4435 -1.5768 -2.1538 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6059 2.5633 1.8223 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6965 4.8141 1.1426 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8370 -2.7580 0.2997 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2678 -2.5772 -1.6385 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9646 -3.1678 -0.4118 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2599 -2.2310 3.4841 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2498 -5.2188 0.9564 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2181 -4.1826 -0.1840 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9356 -0.7118 -1.5257 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1585 0.2211 -3.2896 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8446 1.3811 -3.1408 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9869 2.5634 -3.3322 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3056 2.8542 -1.7367 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5609 0.9412 -2.4995 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6401 2.3522 -1.4346 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3244 -1.3365 0.8651 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7613 0.7610 0.1628 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9256 0.4436 -2.8109 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3970 -0.5812 -2.5009 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4430 -0.7258 2.0226 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4481 1.5778 -2.0261 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1024 1.6145 1.6240 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0402 3.6349 2.7908 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2730 2.6369 -0.8521 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9124 2.7495 2.7618 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1348 -1.4617 0.3508 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6879 -1.1272 -3.1122 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3773 1.5915 2.2737 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3768 3.0450 2.4335 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0331 2.3802 0.8305 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0881 4.7207 0.1240 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4578 5.3188 1.7473 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8134 5.4617 1.1047 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5778 -3.1903 1.2619 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1314 -2.8816 -2.2230 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9263 -2.9268 4.2609 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0816 -2.7192 2.9491 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5812 -1.3151 3.9917 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2875 -5.5802 0.5762 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9172 -6.0870 0.9984 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1173 -4.8554 1.9809 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7690 -4.7986 0.5357 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4071 -4.5937 -1.1812 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6426 -3.1741 -0.1250 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 14 1 0 0 0 0
2 32 1 0 0 0 0
3 11 1 0 0 0 0
3 15 1 0 0 0 0
3 17 1 0 0 0 0
4 31 1 0 0 0 0
4 33 1 0 0 0 0
4 34 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 11 1 0 0 0 0
5 35 1 0 0 0 0
6 7 1 0 0 0 0
6 36 1 0 0 0 0
6 37 1 0 0 0 0
7 9 1 0 0 0 0
7 38 1 0 0 0 0
7 39 1 0 0 0 0
8 10 2 0 0 0 0
8 12 1 0 0 0 0
9 10 1 0 0 0 0
9 40 1 0 0 0 0
9 41 1 0 0 0 0
10 13 1 0 0 0 0
12 14 2 0 0 0 0
12 42 1 0 0 0 0
13 16 2 0 0 0 0
13 43 1 0 0 0 0
14 16 1 0 0 0 0
15 18 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 46 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
18 25 2 0 0 0 0
18 26 1 0 0 0 0
19 23 1 0 0 0 0
19 47 1 0 0 0 0
20 24 2 0 0 0 0
20 48 1 0 0 0 0
21 22 1 0 0 0 0
21 23 2 0 0 0 0
21 24 1 0 0 0 0
22 27 1 0 0 0 0
22 28 1 0 0 0 0
22 49 1 0 0 0 0
23 50 1 0 0 0 0
24 51 1 0 0 0 0
25 29 1 0 0 0 0
25 52 1 0 0 0 0
26 30 2 0 0 0 0
26 53 1 0 0 0 0
27 54 1 0 0 0 0
27 55 1 0 0 0 0
27 56 1 0 0 0 0
28 57 1 0 0 0 0
28 58 1 0 0 0 0
28 59 1 0 0 0 0
29 31 2 0 0 0 0
29 60 1 0 0 0 0
30 31 1 0 0 0 0
30 61 1 0 0 0 0
32 62 1 0 0 0 0
32 63 1 0 0 0 0
32 64 1 0 0 0 0
33 65 1 0 0 0 0
33 66 1 0 0 0 0
33 67 1 0 0 0 0
34 68 1 0 0 0 0
34 69 1 0 0 0 0
34 70 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[[4-(dimethylamino)phenyl]methyl]-7-methoxy-N-(4-propan-2-ylphenyl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide
4.2 InChl
InChI=1S/C30H36N2O2/c1-21(2)23-11-16-26(17-12-23)32(20-22-9-14-25(15-10-22)31(3)4)30(33)28-8-6-7-24-13-18-27(34-5)19-29(24)28/h9-19,21,28H,6-8,20H2,1-5H3
4.3 InChlKey
DVYASSBBADJRAS-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)C1=CC=C(C=C1)N(CC2=CC=C(C=C2)N(C)C)C(=O)C3CCCC4=C3C=C(C=C4)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
