3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
68 69 0 1 0 0 0 0 0999 V2000
4.3744 2.9265 1.6237 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2542 3.5907 -0.9281 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1219 2.1640 0.8792 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7907 -0.0414 0.5992 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1532 -0.7617 -0.8420 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9644 -3.4110 -1.8027 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7281 -1.7687 0.2669 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6439 -2.3190 1.4415 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2194 -1.8035 0.7037 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2200 -1.2737 -0.3458 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1414 -0.3127 -0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1460 -2.3524 1.1097 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2238 -3.7166 1.9350 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2224 -1.2490 0.1685 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8624 -2.6847 -0.9027 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0726 0.6665 0.9368 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5828 0.0206 -1.3346 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4456 1.9791 0.6475 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9555 1.3332 -1.6241 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5147 -0.7380 -0.3261 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8870 2.3125 -0.6330 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4916 -0.2188 -1.3816 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9028 -0.1681 -0.8524 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3708 0.9851 -0.2227 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7402 -1.2748 -0.9929 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9128 2.5033 2.9052 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6936 3.8477 -2.2604 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6763 1.0320 0.2663 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0456 -1.2281 -0.5036 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5138 -0.0747 0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2031 3.2500 0.9820 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5809 -1.2144 0.4154 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5355 -1.6575 2.3111 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9166 -2.8352 0.9224 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0843 -1.2413 1.6363 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2674 -1.8967 -1.2471 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4961 -0.2564 -0.6467 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5206 -1.3628 0.8319 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3641 -3.0437 0.2895 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7244 -2.6807 1.9806 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2348 -4.4592 1.1314 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2283 -3.7043 2.3872 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9105 -4.0684 2.7137 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2664 -0.6047 1.0551 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5049 -2.2621 0.4806 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7163 0.3656 1.9142 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6548 -0.7017 -2.1404 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1064 -1.3556 -1.6694 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2883 1.5199 -2.6394 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5646 -0.0925 0.5602 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8171 -1.7455 -0.0126 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1917 0.7821 -1.7193 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4613 -0.8559 -2.2754 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6735 1.8122 -0.1406 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3852 -2.1791 -1.4802 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9222 3.3834 3.5569 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5886 1.7685 3.3560 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8766 2.1503 2.8652 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8959 3.6704 -2.9898 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6074 3.2924 -2.4982 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9450 4.9119 -2.3171 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6387 -2.1247 -0.6475 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7243 4.0651 1.4950 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9141 3.6294 -0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3370 2.9892 1.5998 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5649 -1.0115 0.8509 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1643 -2.0706 0.9568 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7419 -1.4304 -0.6464 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 26 1 0 0 0 0
2 21 1 0 0 0 0
2 27 1 0 0 0 0
3 28 1 0 0 0 0
3 31 1 0 0 0 0
4 30 1 0 0 0 0
4 32 1 0 0 0 0
5 14 1 0 0 0 0
5 20 1 0 0 0 0
5 48 1 0 0 0 0
6 15 3 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 15 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
8 33 1 0 0 0 0
9 10 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 14 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 16 2 0 0 0 0
11 17 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
16 18 1 0 0 0 0
16 46 1 0 0 0 0
17 19 2 0 0 0 0
17 47 1 0 0 0 0
18 21 2 0 0 0 0
19 21 1 0 0 0 0
19 49 1 0 0 0 0
20 22 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
22 23 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 28 1 0 0 0 0
24 54 1 0 0 0 0
25 29 2 0 0 0 0
25 55 1 0 0 0 0
26 56 1 0 0 0 0
26 57 1 0 0 0 0
26 58 1 0 0 0 0
27 59 1 0 0 0 0
27 60 1 0 0 0 0
27 61 1 0 0 0 0
28 30 2 0 0 0 0
29 30 1 0 0 0 0
29 62 1 0 0 0 0
31 63 1 0 0 0 0
31 64 1 0 0 0 0
31 65 1 0 0 0 0
32 66 1 0 0 0 0
32 67 1 0 0 0 0
32 68 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethylamino]-2-propan-2-ylpentanenitrile
4.2 InChl
InChI=1S/C26H36N2O4/c1-19(2)26(18-27,21-9-11-23(30-4)25(17-21)32-6)13-7-14-28-15-12-20-8-10-22(29-3)24(16-20)31-5/h8-11,16-17,19,28H,7,12-15H2,1-6H3
4.3 InChlKey
UPKQNCPKPOLASS-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)C(CCCNCCC1=CC(=C(C=C1)OC)OC)(C#N)C2=CC(=C(C=C2)OC)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
