3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 66 0 1 0 0 0 0 0999 V2000
-3.5745 1.4658 -1.6732 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4400 -1.5149 2.2048 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1833 2.4238 1.1354 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9247 -2.0108 -0.0030 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8939 2.6432 -0.5823 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0356 -1.8728 0.5082 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2936 -2.9896 -0.2677 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2726 -1.4071 -0.2748 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9098 -0.8718 -1.6728 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4513 -2.3331 1.9089 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9576 -1.7986 -2.4009 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2540 -2.7478 -1.7584 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1347 -3.1731 0.2580 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3376 0.5476 -1.5895 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6127 -1.1335 2.8372 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7424 -3.1426 1.8415 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8665 -1.6397 -3.8932 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4084 1.5765 -1.3044 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5257 -1.2597 1.0065 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6916 3.7756 -0.1708 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2930 -0.0641 0.5722 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3179 3.5503 1.1933 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3482 0.4094 1.3520 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9576 0.5856 -0.6158 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0678 1.5324 0.9442 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6771 1.7088 -1.0237 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7322 2.1822 -0.2436 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5019 3.3832 -0.6793 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7997 2.1748 2.3913 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3630 -1.0144 0.6184 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8170 -3.9437 -0.1271 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8336 -0.6462 0.2789 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9612 -2.2442 -0.4470 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8446 -0.8501 -2.2499 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6757 -2.9688 2.3479 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3792 -3.4159 -2.3390 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6235 -4.0067 -0.2609 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1494 -3.4197 1.3231 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8923 0.8503 -2.5450 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5366 0.6065 -0.8450 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3972 -0.4488 2.5000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6779 -0.5674 2.9114 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8772 -1.4645 3.8476 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6264 -2.5267 1.6451 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9206 -3.6166 2.8147 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6959 -3.9527 1.1079 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8608 -1.7165 -4.3449 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2389 -2.4120 -4.3510 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4368 -0.6698 -4.1589 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1174 -1.7911 -0.9747 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9121 2.6464 -0.3223 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4720 3.9400 -0.9217 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0350 4.6507 -0.1499 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8893 4.4387 1.4853 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5363 3.3699 1.9411 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6273 -0.0863 2.2781 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1258 0.2653 -1.2362 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8895 1.8902 1.5589 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4034 2.2093 -1.9487 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3508 3.0802 -1.3003 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8718 4.0686 -1.2563 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8795 3.9443 0.1822 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0442 1.9578 3.1528 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4089 3.0309 2.6967 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4502 1.3023 2.2878 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 2 0 0 0 0
2 19 2 0 0 0 0
3 22 1 0 0 0 0
3 29 1 0 0 0 0
4 13 1 0 0 0 0
4 19 1 0 0 0 0
4 50 1 0 0 0 0
5 18 1 0 0 0 0
5 20 1 0 0 0 0
5 51 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 30 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
7 31 1 0 0 0 0
8 9 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
9 34 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
10 35 1 0 0 0 0
11 12 2 0 0 0 0
11 17 1 0 0 0 0
12 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 18 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
21 23 2 0 0 0 0
21 24 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
23 25 1 0 0 0 0
23 56 1 0 0 0 0
24 26 2 0 0 0 0
24 57 1 0 0 0 0
25 27 2 0 0 0 0
25 58 1 0 0 0 0
26 27 1 0 0 0 0
26 59 1 0 0 0 0
27 28 1 0 0 0 0
28 60 1 0 0 0 0
28 61 1 0 0 0 0
28 62 1 0 0 0 0
29 63 1 0 0 0 0
29 64 1 0 0 0 0
29 65 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[[(1S,4S,6S)-4-[2-(2-methoxyethylamino)-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-4-methylbenzamide
4.2 InChl
InChI=1S/C24H36N2O3/c1-16(2)22-13-20(14-23(27)25-10-11-29-5)18(4)12-21(22)15-26-24(28)19-8-6-17(3)7-9-19/h6-9,12,16,20-22H,10-11,13-15H2,1-5H3,(H,25,27)(H,26,28)/t20-,21-,22-/m0/s1
4.3 InChlKey
KIOQTQPPHSVWFE-FKBYEOEOSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)C(=O)NC[C@@H]2C=C([C@@H](C[C@H]2C(C)C)CC(=O)NCCOC)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
