3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 61 0 1 0 0 0 0 0999 V2000
-3.7647 -0.0409 1.1125 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2047 0.0504 1.5618 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9569 0.3317 3.0321 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6725 0.3291 -0.1686 N 0 0 1 0 0 0 0 0 0 0 0 0
-2.2287 1.1678 -0.2476 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1706 1.0804 -1.4560 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4611 2.4682 0.5335 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4042 -0.0466 0.6621 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0518 2.3100 -2.3535 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3436 3.6956 -0.3673 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2749 3.6010 -1.5719 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1628 -1.4115 0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5256 0.1341 1.9026 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1801 -1.5590 -0.9553 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9243 -2.5113 0.4186 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9590 -2.8063 -1.5392 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7033 -3.7587 -0.1652 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7205 -3.9063 -1.1441 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7225 0.2119 2.6397 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0903 0.0998 2.1344 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7648 -0.4539 -1.0094 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5876 -0.1035 1.2205 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0462 0.2146 -0.6620 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4506 0.3027 -2.2976 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2142 0.0089 1.7206 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9967 1.0728 0.1556 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4913 -0.4808 -3.1802 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1983 1.2159 -0.6245 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9664 0.1952 -2.0661 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2159 1.0066 -1.1328 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4556 2.4703 0.9970 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7313 2.5839 1.3423 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7807 2.2435 -3.1692 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0569 2.3295 -2.8153 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3076 3.7964 -0.7138 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5766 4.5989 0.2078 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1158 4.4627 -2.2298 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3168 3.6462 -1.2318 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3401 -0.4251 0.4299 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5576 -0.7302 -1.2747 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6809 -2.4412 1.1949 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1907 -2.9224 -2.2981 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2918 -4.6167 0.1464 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5466 -4.8779 -1.5969 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5744 1.1963 3.0980 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5389 -0.5629 3.3926 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1850 -1.4436 -1.2342 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7961 -0.6450 -0.5358 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2008 0.5270 1.8730 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9382 -1.1368 1.3388 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1132 0.5684 -1.6958 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3971 -0.8254 -0.6540 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0020 1.2755 -2.0613 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3556 0.4981 -2.8814 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6146 2.0912 0.2850 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2079 0.6437 1.1399 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9587 1.1494 -0.3636 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9169 -1.4499 -3.4595 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5409 -0.6570 -2.6681 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2814 0.0756 -4.0991 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 39 1 0 0 0 0
2 13 1 0 0 0 0
2 19 1 0 0 0 0
3 13 2 0 0 0 0
4 21 1 0 0 0 0
4 22 1 0 0 0 0
4 23 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 28 1 0 0 0 0
6 9 1 0 0 0 0
6 29 1 0 0 0 0
6 30 1 0 0 0 0
7 10 1 0 0 0 0
7 31 1 0 0 0 0
7 32 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
9 11 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 11 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 14 2 0 0 0 0
12 15 1 0 0 0 0
14 16 1 0 0 0 0
14 40 1 0 0 0 0
15 17 2 0 0 0 0
15 41 1 0 0 0 0
16 18 2 0 0 0 0
16 42 1 0 0 0 0
17 18 1 0 0 0 0
17 43 1 0 0 0 0
18 44 1 0 0 0 0
19 20 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 25 3 0 0 0 0
21 24 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
22 25 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
23 26 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
24 27 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
26 55 1 0 0 0 0
26 56 1 0 0 0 0
26 57 1 0 0 0 0
27 58 1 0 0 0 0
27 59 1 0 0 0 0
27 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[ethyl(propyl)amino]but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
4.2 InChl
InChI=1S/C23H33NO3/c1-3-17-24(4-2)18-11-12-19-27-22(25)23(26,20-13-7-5-8-14-20)21-15-9-6-10-16-21/h5,7-8,13-14,21,26H,3-4,6,9-10,15-19H2,1-2H3
4.3 InChlKey
MQLQZGCILBTUPB-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCN(CC)CC#CCOC(=O)C(C1CCCCC1)(C2=CC=CC=C2)O
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
