3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 59 0 1 0 0 0 0 0999 V2000
-2.1470 2.1296 -0.7075 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9476 -3.3182 -0.2391 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0102 0.3117 0.4547 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9623 -1.4877 1.2027 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9046 0.3934 -0.8917 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9461 1.5937 -0.9177 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0889 0.6678 0.0687 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3785 1.9164 0.4774 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3850 0.0824 -2.3127 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4633 1.9394 1.5352 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6727 1.3883 1.3296 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7389 0.9389 0.8588 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8138 -0.6312 0.4383 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3376 0.3398 -0.1081 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3406 -0.7416 -3.0590 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6939 1.3732 -3.0643 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3666 -0.2486 0.8488 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4566 -0.5639 -1.3294 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0193 1.2169 0.1041 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2564 -1.7578 0.6499 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7119 -1.9601 -0.7643 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1415 2.6515 2.8196 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5944 -2.7702 0.8017 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7113 -3.4636 1.8043 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3474 -0.4757 -0.5234 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1321 1.4321 -1.6311 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4713 2.5020 -1.2404 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8199 1.3184 -0.4275 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0391 2.9315 0.4198 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2992 -0.5195 -2.2836 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4291 1.4761 2.1071 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9857 1.0277 1.9239 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4453 -0.1028 0.6887 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6849 -0.4121 1.0678 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1905 -1.1557 -0.4440 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5835 1.3761 -0.3637 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3925 -0.2073 -3.1735 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1386 -1.6831 -2.5368 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6991 -0.9939 -4.0631 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7953 1.9276 -3.3550 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2085 1.1287 -4.0020 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3638 2.0361 -2.5089 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3721 0.0803 0.5586 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2057 0.0395 1.8925 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5748 -0.5410 -1.9776 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3222 -0.2581 -1.9301 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2237 -2.2510 0.7890 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5618 -2.1891 1.3801 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7794 -2.5348 -0.7254 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4136 -2.5180 -1.3930 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8147 3.6761 2.6145 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0102 2.7126 3.4841 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3477 2.1354 3.3668 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7814 -0.4372 1.1026 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6591 -1.1651 2.1173 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9371 -2.7809 2.1663 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2260 -4.3233 1.3341 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3182 -3.8057 2.6467 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 2 0 0 0 0
2 23 2 0 0 0 0
3 14 1 0 0 0 0
3 19 1 0 0 0 0
3 54 1 0 0 0 0
4 13 1 0 0 0 0
4 23 1 0 0 0 0
4 55 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 25 1 0 0 0 0
6 8 1 0 0 0 0
6 26 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 10 1 0 0 0 0
8 12 1 0 0 0 0
8 29 1 0 0 0 0
9 15 1 0 0 0 0
9 16 1 0 0 0 0
9 30 1 0 0 0 0
10 11 2 0 0 0 0
10 22 1 0 0 0 0
11 31 1 0 0 0 0
12 19 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 17 1 0 0 0 0
14 18 1 0 0 0 0
14 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 20 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 21 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
20 21 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
23 24 1 0 0 0 0
24 56 1 0 0 0 0
24 57 1 0 0 0 0
24 58 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-cyclopentylacetamide
4.2 InChl
InChI=1S/C20H34N2O2/c1-13(2)19-10-16(11-20(24)22-18-7-5-6-8-18)14(3)9-17(19)12-21-15(4)23/h9,13,16-19H,5-8,10-12H2,1-4H3,(H,21,23)(H,22,24)/t16-,17-,19-/m0/s1
4.3 InChlKey
XVPHWTPUIWIZAG-LNLFQRSKSA-N
4.4 Canonical SMILES
CC1=C[C@H]([C@@H](C[C@H]1CC(=O)NC2CCCC2)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
