3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
63 64 0 1 0 0 0 0 0999 V2000
3.1833 2.7162 1.2252 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3605 -2.0514 -0.3215 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3920 1.0694 -0.4109 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7184 -0.0169 -1.3862 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9058 0.8686 0.3241 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6579 -0.8853 1.0775 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0159 -1.1994 0.4013 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6132 -1.9469 0.7009 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3923 -2.0326 -0.8212 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7871 -0.8027 2.6017 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9332 0.0288 0.4059 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7037 -2.0751 -1.5789 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8680 -1.7118 -1.0121 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5126 3.2627 -0.9623 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3203 2.8391 -1.7689 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1792 3.9096 -0.7270 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4908 -0.8822 -1.3168 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6713 0.0590 3.1844 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7676 -2.1996 3.2138 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0605 2.3320 0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6535 -2.5888 -2.9910 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9422 -1.0764 -0.9399 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1445 0.0630 -1.1687 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4637 0.7736 0.1383 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2364 1.9491 1.2556 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4491 -0.4020 0.8086 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3005 0.0850 0.7141 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5296 -1.9911 0.9610 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3365 -1.7638 1.2131 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9483 -2.9461 1.0077 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1223 -2.9852 -1.0110 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7320 -0.3245 2.8795 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9107 -0.2279 -0.0200 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1206 0.3968 1.4184 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7858 -1.8075 -1.5891 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2602 3.8701 -1.4624 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8608 1.8830 -1.5687 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2841 3.1403 -2.8089 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0455 4.9293 -1.0668 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6304 3.6625 0.1737 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4581 -0.8013 -2.4097 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1609 0.0772 -0.9106 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2924 0.8918 -1.4064 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3217 -0.3582 2.9904 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7009 1.0717 2.7680 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7843 0.1474 4.2706 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7754 -2.6629 3.1977 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0468 -2.1319 4.2727 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4899 -2.8759 2.7472 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1898 -3.5803 -3.0183 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6528 -2.6833 -3.4296 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0773 -1.9168 -3.6332 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2739 0.7500 -1.8828 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5666 0.6092 -2.0198 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5449 -0.9553 -1.1894 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9711 0.2839 0.9890 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0238 1.7786 0.0743 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8896 2.9135 0.8676 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7901 1.7923 2.2443 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3221 2.0353 1.3761 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2959 -1.2107 0.0877 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5340 -0.3230 0.9453 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0090 -0.7032 1.7664 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 2 0 0 0 0
2 22 2 0 0 0 0
3 11 1 0 0 0 0
3 20 1 0 0 0 0
3 43 1 0 0 0 0
4 22 1 0 0 0 0
4 23 1 0 0 0 0
4 53 1 0 0 0 0
5 24 1 0 0 0 0
5 25 1 0 0 0 0
5 26 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 27 1 0 0 0 0
7 11 1 0 0 0 0
7 13 1 0 0 0 0
7 28 1 0 0 0 0
8 9 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 12 1 0 0 0 0
9 17 1 0 0 0 0
9 31 1 0 0 0 0
10 18 1 0 0 0 0
10 19 1 0 0 0 0
10 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 13 2 0 0 0 0
12 21 1 0 0 0 0
13 35 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 20 1 0 0 0 0
14 36 1 0 0 0 0
15 16 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 22 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
23 24 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
24 56 1 0 0 0 0
24 57 1 0 0 0 0
25 58 1 0 0 0 0
25 59 1 0 0 0 0
25 60 1 0 0 0 0
26 61 1 0 0 0 0
26 62 1 0 0 0 0
26 63 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[[(1S,4S,6S)-4-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]cyclopropanecarboxamide
4.2 InChl
InChI=1S/C21H37N3O2/c1-14(2)19-11-17(12-20(25)22-8-9-24(4)5)15(3)10-18(19)13-23-21(26)16-6-7-16/h10,14,16-19H,6-9,11-13H2,1-5H3,(H,22,25)(H,23,26)/t17-,18-,19-/m0/s1
4.3 InChlKey
XRHIKCUDHMGCKH-FHWLQOOXSA-N
4.4 Canonical SMILES
CC1=C[C@H]([C@@H](C[C@H]1CC(=O)NCCN(C)C)C(C)C)CNC(=O)C2CC2
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
