3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 62 0 1 0 0 0 0 0999 V2000
-1.4874 2.1480 -1.0473 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0183 -3.3003 1.2986 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6258 -1.0534 1.4090 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2190 1.5000 1.0561 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1081 -0.3388 -1.0869 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5519 0.1012 -0.7381 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2844 0.8628 -1.5746 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2118 1.9852 -0.5221 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0908 -1.4441 -2.1474 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5732 2.2927 0.0679 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6105 1.4449 -0.0502 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2554 -0.9481 0.1302 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2007 1.6456 0.5786 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8050 -2.2584 -2.0464 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2443 -0.8458 -3.5420 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7278 3.6191 0.7585 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2340 1.7920 0.1066 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0539 -2.2272 1.8949 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6463 1.5928 0.7582 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8953 1.0810 2.4144 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4820 -2.0678 3.2781 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2066 0.2849 0.2793 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2088 -0.0157 -1.0829 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7247 -0.6297 1.1960 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7293 -1.2309 -1.5282 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2452 -1.8448 0.7509 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2475 -2.1453 -0.6113 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6313 -0.7303 -0.1809 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1366 0.2048 -1.6608 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2781 0.5534 -1.8728 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7486 1.3172 -2.4595 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8783 2.8899 -1.0497 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9189 -2.1417 -1.9853 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5779 1.7389 0.3527 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2945 -0.6501 0.3157 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2937 -1.9255 -0.3585 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3269 2.3499 1.4084 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3577 0.6316 0.9596 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0876 -1.6525 -2.2307 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7068 -2.7139 -1.0551 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8082 -3.0707 -2.7816 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3448 -0.3262 -3.8889 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4170 -1.6545 -4.2630 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1035 -0.1733 -3.6216 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4222 4.4326 0.0925 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7659 3.8104 1.0516 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1193 3.6641 1.6661 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6516 -0.2426 2.0210 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7936 2.3540 -0.0182 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1869 1.9560 1.6406 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5079 1.6511 3.1203 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8545 1.2258 2.6992 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1288 0.0172 2.5148 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9025 -1.1424 3.3454 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8216 -2.9099 3.5024 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2963 -2.0418 4.0070 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8103 0.6873 -1.8092 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7313 -0.4070 2.2597 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7312 -1.4649 -2.5888 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6491 -2.5568 1.4646 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6529 -3.0914 -0.9579 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 2 0 0 0 0
2 18 2 0 0 0 0
3 12 1 0 0 0 0
3 18 1 0 0 0 0
3 48 1 0 0 0 0
4 17 1 0 0 0 0
4 19 1 0 0 0 0
4 20 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 28 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
6 29 1 0 0 0 0
7 8 1 0 0 0 0
7 30 1 0 0 0 0
7 31 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
8 32 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
9 33 1 0 0 0 0
10 11 2 0 0 0 0
10 16 1 0 0 0 0
11 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 17 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
18 21 1 0 0 0 0
19 22 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
23 57 1 0 0 0 0
24 26 2 0 0 0 0
24 58 1 0 0 0 0
25 27 2 0 0 0 0
25 59 1 0 0 0 0
26 27 1 0 0 0 0
26 60 1 0 0 0 0
27 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(1S,4S,5S)-4-(acetamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-benzyl-N-methylacetamide
4.2 InChl
InChI=1S/C23H34N2O2/c1-16(2)22-12-20(17(3)11-21(22)14-24-18(4)26)13-23(27)25(5)15-19-9-7-6-8-10-19/h6-11,16,20-22H,12-15H2,1-5H3,(H,24,26)/t20-,21-,22-/m0/s1
4.3 InChlKey
RPGFNNNMLBIJJJ-FKBYEOEOSA-N
4.4 Canonical SMILES
CC1=C[C@H]([C@@H](C[C@H]1CC(=O)N(C)CC2=CC=CC=C2)C(C)C)CNC(=O)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
