3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 55 0 1 0 0 0 0 0999 V2000
0.0194 0.9165 2.6221 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2177 0.5965 -0.3915 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6156 0.8873 -1.2239 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1760 2.6073 1.6198 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7627 0.5447 0.2973 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0474 1.4753 -0.7636 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4211 1.8195 -0.4537 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6037 0.9050 -0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1625 -0.1168 -1.6675 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1203 -0.8673 0.4069 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2598 0.3295 -0.0773 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6273 1.3392 1.6383 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4261 -0.3798 -0.0407 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6633 1.5924 1.3220 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7694 0.7543 -2.7630 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7218 -0.4931 -2.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6342 -1.8597 -0.3754 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9174 -1.0259 1.2780 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0121 -0.3878 0.7914 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0581 -3.1262 -0.2774 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4936 -2.2924 1.3761 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3430 -0.5616 0.4282 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0058 -3.3426 0.5984 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9153 0.6973 -1.5438 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8111 -0.0119 -0.7601 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2755 1.4547 -1.8364 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5223 2.4634 -0.6398 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7959 2.5627 -1.1663 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4241 2.3380 0.5087 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0720 1.6150 -0.7303 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7059 -1.0660 -1.6185 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6577 -0.7432 -1.0466 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4005 -0.1996 0.4302 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9533 -1.1836 0.5296 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7051 1.6686 1.6572 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1273 1.0411 2.0991 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2903 2.6208 1.2970 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8239 1.0005 -2.6186 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7560 0.1907 -3.7064 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2152 1.6741 -2.9707 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3055 -0.2511 -1.8389 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6587 -0.1919 -3.0689 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7633 -1.5773 -2.1949 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4726 -1.7726 -1.0591 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4199 -0.2742 1.8596 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6426 -0.8010 1.7217 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1023 3.2099 2.4329 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7501 2.9552 0.8594 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4399 -3.9457 -0.8795 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3318 -2.4597 2.0465 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0149 -1.1219 1.0715 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4563 -4.3279 0.6726 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2304 1.1459 -2.4801 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8447 -0.1342 -1.0629 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 7 1 0 0 0 0
2 8 1 0 0 0 0
2 9 1 0 0 0 0
3 11 1 0 0 0 0
3 24 2 0 0 0 0
4 12 1 0 0 0 0
4 47 1 0 0 0 0
4 48 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
6 7 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
8 30 1 0 0 0 0
9 15 1 0 0 0 0
9 16 1 0 0 0 0
9 31 1 0 0 0 0
10 17 2 0 0 0 0
10 18 1 0 0 0 0
11 19 2 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 20 1 0 0 0 0
17 44 1 0 0 0 0
18 21 2 0 0 0 0
18 45 1 0 0 0 0
19 22 1 0 0 0 0
19 46 1 0 0 0 0
20 23 2 0 0 0 0
20 49 1 0 0 0 0
21 23 1 0 0 0 0
21 50 1 0 0 0 0
22 25 2 0 0 0 0
22 51 1 0 0 0 0
23 52 1 0 0 0 0
24 25 1 0 0 0 0
24 53 1 0 0 0 0
25 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[di(propan-2-yl)amino]-2-phenyl-2-pyridin-2-ylbutanamide
4.2 InChl
InChI=1S/C21H29N3O/c1-16(2)24(17(3)4)15-13-21(20(22)25,18-10-6-5-7-11-18)19-12-8-9-14-23-19/h5-12,14,16-17H,13,15H2,1-4H3,(H2,22,25)
4.3 InChlKey
UVTNFZQICZKOEM-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)N(CCC(C1=CC=CC=C1)(C2=CC=CC=N2)C(=O)N)C(C)C
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
