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
-2.6113 1.3831 -0.8760 S 0 0 0 0 0 0 0 0 0 0 0 0
3.8508 -2.4733 0.2411 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5669 0.9173 -2.2490 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0020 2.6488 -0.5152 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8256 4.0059 -0.2673 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2905 1.6723 0.7644 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0129 0.1626 0.1510 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3447 -0.2252 -0.0692 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3566 1.7618 0.1046 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3707 -2.2355 -0.5783 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5023 -2.2082 0.4794 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8830 -2.9136 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4085 -2.1977 1.2536 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8076 -2.9517 -1.8602 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2948 -1.8939 2.2350 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0006 -1.9166 1.8742 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5863 -1.1916 0.1037 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1770 -0.9241 0.8842 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0208 -2.4706 -3.0472 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6861 -4.4630 -1.6928 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7019 -1.6078 3.6537 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5294 -1.2852 0.3238 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6754 -0.4918 -0.6210 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9637 1.1934 -0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7379 0.3434 0.0888 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0260 2.0282 0.6567 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3071 1.4678 -0.3840 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1709 2.8218 -0.2905 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2574 0.6669 -1.0173 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6953 2.3375 0.6351 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5534 2.4658 -0.7752 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5960 0.7356 -0.6315 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0339 2.4062 1.0209 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9843 1.6052 0.3878 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2091 0.8257 0.0748 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1111 -1.2027 -0.8399 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9829 -3.1935 0.5273 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6665 -2.9880 -0.7647 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6564 -3.9398 0.3124 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0818 -2.9029 1.7611 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8523 -2.7206 -2.0915 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7605 -1.7364 2.6322 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4135 -1.2419 0.8219 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9985 -1.4054 -0.8850 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3536 -0.3078 1.7727 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6251 -0.3232 0.1554 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0861 -2.6914 -2.9291 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0882 -1.3898 -3.1880 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3151 -2.9569 -3.9697 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3508 -4.8151 -1.7002 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1743 -4.9588 -2.5410 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1861 -4.8303 -0.7917 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3139 -2.4264 4.0462 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1642 -1.5011 4.3158 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2779 -0.6803 3.7179 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6212 0.4580 1.0537 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6368 -0.2336 -1.6862 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9249 -1.5547 -0.5460 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9960 1.3589 0.4223 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8726 1.5067 -1.1004 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8310 0.0296 1.1355 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7055 0.1834 -0.3896 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7764 3.0912 0.5836 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0645 1.7689 1.7216 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9760 -0.0184 -1.8118 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9711 2.9651 1.1466 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4897 1.8606 -1.6833 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1035 1.9320 0.0043 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1031 3.3820 -1.0123 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2814 0.0856 -1.1646 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3303 3.0843 1.8165 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2005 1.0089 0.5019 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9813 -0.2331 0.2386 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2679 1.0780 -0.9894 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0 0 0 0
1 4 2 0 0 0 0
1 7 1 0 0 0 0
1 27 1 0 0 0 0
2 22 2 0 0 0 0
5 28 2 0 0 0 0
6 34 1 0 0 0 0
6 35 1 0 0 0 0
7 17 1 0 0 0 0
7 56 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
9 28 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 14 1 0 0 0 0
10 36 1 0 0 0 0
11 16 1 0 0 0 0
11 17 1 0 0 0 0
11 37 1 0 0 0 0
12 13 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 15 1 0 0 0 0
13 18 1 0 0 0 0
13 40 1 0 0 0 0
14 19 1 0 0 0 0
14 20 1 0 0 0 0
14 41 1 0 0 0 0
15 16 2 0 0 0 0
15 21 1 0 0 0 0
16 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 22 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
23 25 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
24 26 1 0 0 0 0
24 59 1 0 0 0 0
24 60 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
26 63 1 0 0 0 0
26 64 1 0 0 0 0
27 29 2 0 0 0 0
27 30 1 0 0 0 0
28 31 1 0 0 0 0
29 32 1 0 0 0 0
29 65 1 0 0 0 0
30 33 2 0 0 0 0
30 66 1 0 0 0 0
31 67 1 0 0 0 0
31 68 1 0 0 0 0
31 69 1 0 0 0 0
32 34 2 0 0 0 0
32 70 1 0 0 0 0
33 34 1 0 0 0 0
33 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
N-[[(1S,4S,6S)-4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-4-methoxybenzenesulfonamide
4.2 InChl
InChI=1S/C26H39N3O5S/c1-18(2)25-15-21(16-26(31)29-12-10-28(11-13-29)20(4)30)19(3)14-22(25)17-27-35(32,33)24-8-6-23(34-5)7-9-24/h6-9,14,18,21-22,25,27H,10-13,15-17H2,1-5H3/t21-,22-,25-/m0/s1
4.3 InChlKey
LBZZKLGPSJQLSB-HWBMXIPRSA-N
4.4 Canonical SMILES
CC1=C[C@H]([C@@H](C[C@H]1CC(=O)N2CCN(CC2)C(=O)C)C(C)C)CNS(=O)(=O)C3=CC=C(C=C3)OC
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
