3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
74 76 0 1 0 0 0 0 0999 V2000
0.2995 3.3224 1.3049 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2272 -2.9550 0.1699 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1045 -0.2066 -0.8419 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5656 -1.4567 -1.5716 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2689 1.7128 0.7131 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6624 -2.7687 -1.5351 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5730 1.2557 -0.8111 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6099 0.2753 -0.2082 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0581 2.2214 0.2671 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4008 1.4805 1.4469 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1565 2.0506 -1.9834 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2498 0.3209 1.9268 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2412 -0.1957 1.1791 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8192 -0.9386 -1.1207 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9864 1.0128 1.0863 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9738 3.2320 -1.4707 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0427 2.5253 -2.9113 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9629 -0.2028 3.3066 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0005 2.1580 1.0553 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8484 -2.4430 -0.8828 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4117 2.5906 0.6083 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6580 1.8470 0.2233 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7332 -3.7576 -1.0395 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2953 -3.1545 -0.1268 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8380 1.4220 -1.0930 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6361 1.5818 1.1818 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9960 0.7317 -1.4507 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7944 0.8917 0.8238 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0516 -3.0771 1.2444 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4945 -2.6714 -0.6505 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9743 0.4667 -0.4924 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0071 -2.5163 2.0919 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4500 -2.1106 0.1970 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2063 -2.0330 1.5683 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2234 -0.6115 -2.2050 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7017 0.7026 -1.1758 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5815 0.7738 -0.0994 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3631 2.9523 -0.1578 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8875 2.7933 0.7027 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3388 2.2008 2.2748 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8151 1.4118 -2.5818 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8511 -0.9941 1.5971 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3870 -1.7308 -0.6187 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3871 -0.6570 -2.0133 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6107 0.3074 1.8371 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9592 0.4919 0.1230 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7175 2.9386 -0.7238 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3553 4.0408 -1.0673 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5318 3.6725 -2.3063 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3432 3.2016 -2.4104 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4719 1.6769 -3.3040 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4628 3.0628 -3.7685 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0110 0.6093 4.0393 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6866 -0.9650 3.6151 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9695 -0.6579 3.3549 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1873 -1.1130 -2.4492 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4029 0.7228 0.5262 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1850 3.3660 -0.1334 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5330 3.1045 1.5691 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4247 -2.2703 -2.3872 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2858 -4.5498 -0.5206 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2521 -4.2217 -1.9079 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0815 1.6228 -1.8473 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5077 1.9051 2.2113 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0709 0.4299 -2.4898 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5525 0.6874 1.5749 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8772 -3.4501 1.6669 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6960 -2.7248 -1.7170 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8167 -2.4545 3.1593 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3851 -1.7392 -0.2100 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9501 -1.5952 2.2277 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1812 -1.1325 -2.3049 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4406 -1.3257 -2.4821 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2566 0.2507 -2.8795 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 2 0 0 0 0
2 20 2 0 0 0 0
3 31 1 0 0 0 0
3 35 1 0 0 0 0
4 14 1 0 0 0 0
4 20 1 0 0 0 0
4 56 1 0 0 0 0
5 19 1 0 0 0 0
5 21 1 0 0 0 0
5 57 1 0 0 0 0
6 20 1 0 0 0 0
6 23 1 0 0 0 0
6 60 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 36 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
8 37 1 0 0 0 0
9 10 1 0 0 0 0
9 38 1 0 0 0 0
9 39 1 0 0 0 0
10 12 1 0 0 0 0
10 15 1 0 0 0 0
10 40 1 0 0 0 0
11 16 1 0 0 0 0
11 17 1 0 0 0 0
11 41 1 0 0 0 0
12 13 2 0 0 0 0
12 18 1 0 0 0 0
13 42 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 19 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
16 49 1 0 0 0 0
17 50 1 0 0 0 0
17 51 1 0 0 0 0
17 52 1 0 0 0 0
18 53 1 0 0 0 0
18 54 1 0 0 0 0
18 55 1 0 0 0 0
21 22 1 0 0 0 0
21 58 1 0 0 0 0
21 59 1 0 0 0 0
22 25 2 0 0 0 0
22 26 1 0 0 0 0
23 24 1 0 0 0 0
23 61 1 0 0 0 0
23 62 1 0 0 0 0
24 29 2 0 0 0 0
24 30 1 0 0 0 0
25 27 1 0 0 0 0
25 63 1 0 0 0 0
26 28 2 0 0 0 0
26 64 1 0 0 0 0
27 31 2 0 0 0 0
27 65 1 0 0 0 0
28 31 1 0 0 0 0
28 66 1 0 0 0 0
29 32 1 0 0 0 0
29 67 1 0 0 0 0
30 33 2 0 0 0 0
30 68 1 0 0 0 0
32 34 2 0 0 0 0
32 69 1 0 0 0 0
33 34 1 0 0 0 0
33 70 1 0 0 0 0
34 71 1 0 0 0 0
35 72 1 0 0 0 0
35 73 1 0 0 0 0
35 74 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(1S,4S,5S)-4-[(benzylcarbamoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide
4.2 InChl
InChI=1S/C29H39N3O3/c1-20(2)27-15-24(16-28(33)30-17-23-10-12-26(35-4)13-11-23)21(3)14-25(27)19-32-29(34)31-18-22-8-6-5-7-9-22/h5-14,20,24-25,27H,15-19H2,1-4H3,(H,30,33)(H2,31,32,34)/t24-,25-,27-/m0/s1
4.3 InChlKey
FCIPJWXLUQRACE-KLJDGLGGSA-N
4.4 Canonical SMILES
CC1=C[C@H]([C@@H](C[C@H]1CC(=O)NCC2=CC=C(C=C2)OC)C(C)C)CNC(=O)NCC3=CC=CC=C3
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
