3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
71 72 0 1 0 0 0 0 0999 V2000
1.3102 -2.3732 0.3467 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8132 2.8894 -1.0213 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5012 0.1524 -1.1624 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0575 3.4150 0.4613 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2363 1.1012 0.4030 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7013 -0.5080 1.6765 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0652 0.3216 0.3002 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5073 -0.7781 -1.1852 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9313 -1.0761 -0.6528 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5608 -1.9456 -0.8674 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4680 -2.2255 0.6445 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5090 -0.5074 -2.6930 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8361 -2.2673 1.2945 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9276 -1.7608 0.6939 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7710 0.2038 -0.5726 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5609 -1.2046 1.3405 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3012 0.3387 -3.0830 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5232 -1.8203 -3.4691 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9294 -2.9463 2.6325 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9020 -1.4518 1.0484 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7934 2.3901 0.1005 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1425 -0.5008 1.5743 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6067 0.3357 0.3911 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2775 3.1198 1.3306 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5478 1.4406 -0.5210 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5410 -0.9527 -0.2558 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0705 1.3977 -0.6118 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0638 -0.9391 -0.3519 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7905 2.9057 1.5679 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3419 3.2459 0.6407 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1230 0.1157 -0.6801 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4445 -1.7593 -1.3412 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5641 -1.7685 -1.2831 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9286 -2.8765 -1.3182 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0275 -3.2266 0.7524 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3987 0.0638 -2.9774 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8927 -1.8610 1.1868 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7926 -0.0344 -0.2521 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8568 0.6986 -1.5438 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6738 -1.2579 2.4299 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8057 -0.1815 1.0427 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3533 -0.1658 -2.8714 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3034 1.2943 -2.5475 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3219 0.5633 -4.1552 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5646 -2.3489 -3.4383 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7121 -1.6091 -4.5290 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3191 -2.4960 -3.1427 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3687 -2.3953 3.3928 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5280 -3.9631 2.5715 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9646 -3.0242 2.9822 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2243 0.7987 1.3727 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2648 0.2223 2.2319 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4734 -1.5408 1.5025 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5280 -0.0888 2.5138 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2509 1.3618 0.5570 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1375 -0.0014 -0.5428 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8474 2.8076 2.2129 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4816 4.1860 1.1739 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2485 2.3973 -0.0777 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1188 1.3832 -1.5299 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1174 -1.1139 -1.2559 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2548 -1.8009 0.3728 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5388 1.5459 0.3689 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4269 2.1944 -1.2726 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4161 -1.8631 -0.8215 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5316 -0.8710 0.6379 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4884 3.4328 2.4801 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5786 1.8395 1.6908 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8538 3.6655 -0.2294 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5914 2.1834 0.7114 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6828 3.7748 1.5359 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 2 0 0 0 0
2 21 2 0 0 0 0
3 27 1 0 0 0 0
3 28 1 0 0 0 0
4 29 1 0 0 0 0
4 30 1 0 0 0 0
5 15 1 0 0 0 0
5 21 1 0 0 0 0
5 51 1 0 0 0 0
6 20 1 0 0 0 0
6 22 1 0 0 0 0
6 52 1 0 0 0 0
7 23 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 31 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
9 32 1 0 0 0 0
10 11 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 13 1 0 0 0 0
11 16 1 0 0 0 0
11 35 1 0 0 0 0
12 17 1 0 0 0 0
12 18 1 0 0 0 0
12 36 1 0 0 0 0
13 14 2 0 0 0 0
13 19 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
16 20 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
21 24 1 0 0 0 0
22 23 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
24 29 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
25 27 1 0 0 0 0
25 59 1 0 0 0 0
25 60 1 0 0 0 0
26 28 1 0 0 0 0
26 61 1 0 0 0 0
26 62 1 0 0 0 0
27 63 1 0 0 0 0
27 64 1 0 0 0 0
28 65 1 0 0 0 0
28 66 1 0 0 0 0
29 67 1 0 0 0 0
29 68 1 0 0 0 0
30 69 1 0 0 0 0
30 70 1 0 0 0 0
30 71 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-methoxy-N-[[(1S,4S,6S)-3-methyl-4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]propanamide
4.2 InChl
InChI=1S/C23H41N3O4/c1-17(2)21-14-19(15-23(28)24-6-7-26-8-11-30-12-9-26)18(3)13-20(21)16-25-22(27)5-10-29-4/h13,17,19-21H,5-12,14-16H2,1-4H3,(H,24,28)(H,25,27)/t19-,20-,21-/m0/s1
4.3 InChlKey
DZQSJYBYWZRSFU-ACRUOGEOSA-N
4.4 Canonical SMILES
CC1=C[C@H]([C@@H](C[C@H]1CC(=O)NCCN2CCOCC2)C(C)C)CNC(=O)CCOC
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
