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
-3.1069 0.8069 1.7396 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3848 -1.2364 0.7647 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8790 -1.4887 2.5011 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8698 -0.4363 -1.6352 O 0 5 0 0 0 0 0 0 0 0 0 0
4.5596 -0.2967 -0.4497 N 0 3 0 0 0 0 0 0 0 0 0 0
-1.3424 1.1752 0.1834 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3903 1.6672 1.2819 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0968 2.3506 -0.4526 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3218 0.1438 0.7407 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5645 2.7392 0.7615 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1390 3.4212 -0.9702 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1885 3.9016 0.1221 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3061 -0.4625 -0.2553 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5297 -0.9537 1.4557 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4796 0.2094 -0.5205 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9880 -1.6616 -0.8554 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3793 -0.3452 -1.4309 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8878 -2.2159 -1.7657 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0833 -1.5578 -2.0534 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4505 -2.2459 1.3395 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0178 -0.0734 -0.7701 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0270 0.9177 0.2716 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3922 -1.5080 0.3830 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5791 -1.2550 -1.5261 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1983 2.1545 -0.5793 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8481 -1.9826 0.9990 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9963 -1.7679 0.7205 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7387 0.7203 -0.6154 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2250 0.8697 1.7063 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9609 2.0942 2.1167 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7811 2.8160 0.2671 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6931 2.0177 -1.3078 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1933 3.1086 1.5792 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2302 2.2944 0.0142 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5570 3.0168 -1.8077 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7108 4.2707 -1.3606 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7580 4.4356 0.8927 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5268 4.6165 -0.3000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7464 0.1700 2.1033 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7365 1.1549 -0.0537 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0676 -2.2032 -0.6786 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3100 0.1674 -1.6559 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6563 -3.1583 -2.2538 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7833 -1.9889 -2.7631 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1384 -3.2141 0.9342 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3525 -2.2781 2.4306 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5475 0.1067 0.1709 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0913 0.8004 -1.4214 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5608 1.0004 1.2243 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9633 0.7471 0.4563 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0053 -1.3728 1.2806 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7666 -2.3631 -0.1862 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5559 -0.9875 -1.9444 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7543 -2.1144 -0.8717 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9455 -1.5772 -2.3578 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6142 2.9744 -0.1465 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2342 2.5068 -0.5933 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8593 2.0241 -1.6110 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 39 1 0 0 0 0
2 14 1 0 0 0 0
2 20 1 0 0 0 0
3 14 2 0 0 0 0
4 5 1 0 0 0 0
5 21 1 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 28 1 0 0 0 0
7 10 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 11 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
10 12 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 12 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 15 2 0 0 0 0
13 16 1 0 0 0 0
15 17 1 0 0 0 0
15 40 1 0 0 0 0
16 18 2 0 0 0 0
16 41 1 0 0 0 0
17 19 2 0 0 0 0
17 42 1 0 0 0 0
18 19 1 0 0 0 0
18 43 1 0 0 0 0
19 44 1 0 0 0 0
20 26 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 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 27 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
25 56 1 0 0 0 0
25 57 1 0 0 0 0
25 58 1 0 0 0 0
26 27 3 0 0 0 0
M CHG 2 4 -1 5 1
4. 国际命名与标识
4.1 IUPAC Name
4-(2-cyclohexyl-2-hydroxy-2-phenylacetyl)oxy-N,N-diethylbut-2-yn-1-amine oxide
4.2 InChl
InChI=1S/C22H31NO4/c1-3-23(26,4-2)17-11-12-18-27-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3
4.3 InChlKey
LBINNMJXZZEDOO-UHFFFAOYSA-N
4.4 Canonical SMILES
CC[N+](CC)(CC#CCOC(=O)C(C1CCCCC1)(C2=CC=CC=C2)O)[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
