3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 62 0 0 0 0 0 0 0999 V2000
-1.1336 1.0246 0.8240 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0310 1.3906 -1.1755 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8540 -0.6720 -1.8606 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9781 -0.4573 0.6422 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9545 1.2072 -0.1742 N 0 0 0 0 0 0 0 0 0 0 0 0
8.4241 -1.7549 0.1560 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9143 0.2572 -0.3127 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1429 1.4168 -0.3866 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3046 0.3474 -0.2466 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6524 1.3497 -0.4590 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4344 0.7700 1.2282 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1294 -0.8388 -0.1685 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9491 0.8332 1.1396 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7618 2.6669 -0.3946 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4285 -0.4736 0.7404 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9237 1.5974 -0.2546 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2369 -1.0784 -0.3066 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1522 2.7571 -0.3287 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9881 -1.7326 0.0945 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2305 0.9581 0.9400 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2983 1.1380 -0.0451 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1704 0.5831 2.2640 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7844 0.6446 2.1707 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5870 -1.4480 -1.3369 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4667 -1.3732 1.0748 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3822 -2.5916 -1.2620 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2618 -2.5169 1.1499 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7195 -3.1260 -0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2405 -1.2201 -0.8316 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2995 1.6967 -2.3566 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7037 -1.3553 -0.5053 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3406 0.6116 -1.2088 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2555 2.3220 -0.7816 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8552 1.6509 0.7256 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7443 0.8480 2.2788 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1762 3.5808 -0.4494 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7451 -0.4308 1.7903 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8502 0.4059 0.2378 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0064 1.6877 -0.2036 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5956 -1.2671 1.1303 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7071 -1.2370 -1.2522 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5237 -1.1453 0.5214 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9070 -1.9324 -0.1860 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6341 3.7305 -0.3343 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6772 -1.7989 -0.9547 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6282 -2.6285 0.6125 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6284 0.3371 3.2181 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1627 0.4515 3.0381 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3328 -1.0447 -2.3143 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1179 -0.9112 1.9954 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8539 -2.1715 0.9770 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7384 -3.0661 -2.1717 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5244 -2.9333 2.1180 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3385 -4.0165 0.0399 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0193 1.8709 -3.1619 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7099 2.6108 -2.2285 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6603 0.8578 -2.6520 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3003 -1.1518 -1.3989 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9692 -0.6390 0.2769 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9252 -2.3696 -0.1612 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 20 1 0 0 0 0
2 21 1 0 0 0 0
2 30 1 0 0 0 0
3 29 2 0 0 0 0
4 11 1 0 0 0 0
4 15 1 0 0 0 0
4 40 1 0 0 0 0
5 20 2 0 0 0 0
5 21 1 0 0 0 0
6 19 1 0 0 0 0
6 29 1 0 0 0 0
6 51 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
7 17 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
9 12 1 0 0 0 0
9 16 2 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 13 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 24 2 0 0 0 0
12 25 1 0 0 0 0
13 21 2 0 0 0 0
13 22 1 0 0 0 0
14 18 2 0 0 0 0
14 36 1 0 0 0 0
15 19 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 18 1 0 0 0 0
16 39 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 44 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 23 1 0 0 0 0
22 23 2 0 0 0 0
22 47 1 0 0 0 0
23 48 1 0 0 0 0
24 26 1 0 0 0 0
24 49 1 0 0 0 0
25 27 2 0 0 0 0
25 50 1 0 0 0 0
26 28 2 0 0 0 0
26 52 1 0 0 0 0
27 28 1 0 0 0 0
27 53 1 0 0 0 0
28 54 1 0 0 0 0
29 31 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
31 58 1 0 0 0 0
31 59 1 0 0 0 0
31 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[2-[[2-methoxy-6-[(2-methyl-3-phenylphenyl)methoxy]pyridin-3-yl]methylamino]ethyl]acetamide
4.2 InChl
InChI=1S/C25H29N3O3/c1-18-22(10-7-11-23(18)20-8-5-4-6-9-20)17-31-24-13-12-21(25(28-24)30-3)16-26-14-15-27-19(2)29/h4-13,26H,14-17H2,1-3H3,(H,27,29)
4.3 InChlKey
JEDPSOYOYVELLZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=CC=C1C2=CC=CC=C2)COC3=NC(=C(C=C3)CNCCNC(=O)C)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
