3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
70 73 0 0 0 0 0 0 0999 V2000
-2.2927 -2.9146 -1.7596 S 0 0 0 0 0 0 0 0 0 0 0 0
5.3095 -0.9440 0.4850 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9032 -0.1860 1.6935 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8827 -2.0306 0.7551 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6631 3.1917 -1.6352 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1484 -3.9742 -1.2421 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9865 -2.8689 -3.1828 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0709 0.1601 0.0414 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1705 -0.5172 1.2716 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9428 -1.4006 -1.2882 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8119 0.6552 1.1803 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7673 1.7805 0.7691 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8662 1.1097 2.2972 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0318 3.0762 0.4264 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1340 2.4064 1.9520 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1060 3.5140 1.5571 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4237 1.2773 0.0971 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0739 1.7684 -0.4015 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3556 -0.1712 0.6063 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8906 1.2241 0.1138 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8548 2.1544 1.2903 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5232 1.3475 -0.9866 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1798 -1.7336 2.0765 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9363 0.1290 1.1057 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6642 -1.1551 -0.0768 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9613 2.8251 -1.3243 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9541 -2.9910 1.2406 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6372 1.7043 -0.2981 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6445 -2.9724 0.4911 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7146 3.3006 -1.7375 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5523 2.7383 -1.2260 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7773 -2.9359 -0.8931 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4934 -3.4896 1.0855 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5845 -2.4368 -0.7955 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7174 -3.4714 0.3934 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3737 -2.4186 -1.4877 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6736 4.2491 -2.5937 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4137 -0.1784 1.5633 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4621 1.9780 1.5953 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3746 1.4697 -0.0896 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1309 0.3278 2.5218 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4489 1.2687 3.2136 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7631 3.8678 0.2264 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4507 2.9474 -0.4944 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4323 2.2268 1.1290 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5370 2.7306 2.8120 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7065 3.7994 2.4296 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5455 4.4045 1.2508 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7923 0.8124 -0.6849 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8098 1.8122 1.7065 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9749 3.2033 0.9950 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1209 2.1252 2.1047 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4725 0.9317 -0.6279 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2334 0.7789 -1.8784 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7399 2.3755 -1.2957 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1505 -1.8115 2.5812 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4164 -1.6616 2.8604 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8437 3.3105 -1.7308 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9874 -3.8717 1.8947 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7730 -3.1287 0.5234 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2820 1.2727 0.0906 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8368 -0.6216 -1.9502 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7279 4.1142 -2.4547 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5271 -3.9060 2.0887 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4737 -2.0336 -1.2727 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6017 -3.8758 0.8774 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3498 -1.9898 -2.4855 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7221 4.4812 -2.8068 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2155 3.9397 -3.5393 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2195 5.1609 -2.1911 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 2 0 0 0 0
1 7 2 0 0 0 0
1 10 1 0 0 0 0
1 32 1 0 0 0 0
2 19 2 0 0 0 0
3 24 2 0 0 0 0
4 25 2 0 0 0 0
5 31 1 0 0 0 0
5 37 1 0 0 0 0
8 11 1 0 0 0 0
8 25 1 0 0 0 0
8 49 1 0 0 0 0
9 19 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 25 1 0 0 0 0
10 62 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 38 1 0 0 0 0
12 14 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 15 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 16 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 16 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
17 18 1 0 0 0 0
17 19 1 0 0 0 0
17 21 1 0 0 0 0
17 22 1 0 0 0 0
18 20 2 0 0 0 0
18 26 1 0 0 0 0
20 24 1 0 0 0 0
20 28 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
23 27 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
26 30 2 0 0 0 0
26 58 1 0 0 0 0
27 29 1 0 0 0 0
27 59 1 0 0 0 0
27 60 1 0 0 0 0
28 31 2 0 0 0 0
28 61 1 0 0 0 0
29 33 2 0 0 0 0
29 34 1 0 0 0 0
30 31 1 0 0 0 0
30 63 1 0 0 0 0
32 35 2 0 0 0 0
32 36 1 0 0 0 0
33 35 1 0 0 0 0
33 64 1 0 0 0 0
34 36 2 0 0 0 0
34 65 1 0 0 0 0
35 66 1 0 0 0 0
36 67 1 0 0 0 0
37 68 1 0 0 0 0
37 69 1 0 0 0 0
37 70 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-cyclohexyl-3-[4-[2-(7-methoxy-4,4-dimethyl-1,3-dioxoisoquinolin-2-yl)ethyl]phenyl]sulfonylurea
4.2 InChl
InChI=1S/C27H33N3O6S/c1-27(2)23-14-11-20(36-3)17-22(23)24(31)30(25(27)32)16-15-18-9-12-21(13-10-18)37(34,35)29-26(33)28-19-7-5-4-6-8-19/h9-14,17,19H,4-8,15-16H2,1-3H3,(H2,28,29,33)
4.3 InChlKey
LLJFMFZYVVLQKT-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(C2=C(C=C(C=C2)OC)C(=O)N(C1=O)CCC3=CC=C(C=C3)S(=O)(=O)NC(=O)NC4CCCCC4)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
