3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
71 74 0 0 0 0 0 0 0999 V2000
0.0246 -3.3522 0.2419 S 0 0 0 0 0 0 0 0 0 0 0 0
4.9619 1.2271 1.6683 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5399 0.3719 1.8387 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1053 -4.3094 -0.8527 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0234 -3.8272 1.6196 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5328 0.4277 -0.5048 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0597 -0.3571 -0.3484 N 0 0 0 0 0 0 0 0 0 0 0 0
7.6587 1.9315 0.5006 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3762 1.4174 -0.8807 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9519 1.9290 -0.9797 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2658 2.3999 0.4102 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2902 2.0440 -0.0767 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0424 0.9522 0.1410 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4986 3.1562 0.6555 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8373 0.9532 1.6138 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2854 -0.0563 -1.0969 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9444 2.1495 -2.0514 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6191 2.2575 -1.5672 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0452 1.8915 -1.9945 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2074 3.1068 1.1904 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6431 2.8922 0.7102 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1878 1.1895 0.4666 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7977 0.2913 0.6456 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4728 -0.4621 -0.3291 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8634 -1.0611 -0.2097 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9428 -1.1406 -1.4264 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2659 -1.6471 -1.3254 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9424 -0.6724 0.9438 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2652 -1.1795 1.0449 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8824 -2.0296 -1.2509 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0700 -2.3517 -1.1867 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8820 -1.5614 1.1192 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0693 -1.8841 1.1835 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3519 -2.2401 0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4951 -2.4564 0.0651 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9563 3.0373 -0.3623 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9130 0.3044 0.1892 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5465 2.9351 0.4263 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4539 3.5271 1.6858 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1757 3.9846 0.0171 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8828 0.6244 1.6476 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2302 0.0466 1.5752 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6204 1.4328 2.5758 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2991 -0.4576 -1.2225 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7508 -0.2828 -2.0268 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8289 -0.6527 -0.3047 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0254 1.9874 -2.1184 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7611 3.2280 -2.0160 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4950 1.7925 -2.9850 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6324 3.2879 -1.9422 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4049 1.6119 -2.4270 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7615 2.1838 -0.8955 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7363 1.3118 -2.8720 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2876 2.9044 -2.3339 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9668 1.4267 -1.6301 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4039 3.0126 2.2651 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2293 4.1769 0.9521 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1789 2.7758 1.0314 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8147 3.8644 0.2359 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7811 3.0192 1.7900 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4294 2.2066 0.3793 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8274 0.5572 -1.4696 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4457 -0.3463 -1.2895 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3455 -0.9851 -2.4241 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7201 -1.5609 -2.3092 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2986 -0.1829 1.8395 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6666 -0.7515 1.9529 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4812 -2.5401 -2.1218 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6156 -2.7951 -2.0671 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4793 -1.7064 2.1178 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6143 -1.9567 2.1665 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 2 0 0 0 0
1 5 2 0 0 0 0
1 34 1 0 0 0 0
1 35 1 0 0 0 0
2 22 2 0 0 0 0
3 23 2 0 0 0 0
6 22 1 0 0 0 0
6 24 1 0 0 0 0
6 62 1 0 0 0 0
7 23 1 0 0 0 0
7 25 1 0 0 0 0
7 63 1 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
9 12 1 0 0 0 0
9 16 1 0 0 0 0
9 17 1 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 18 1 0 0 0 0
10 19 1 0 0 0 0
11 13 1 0 0 0 0
11 20 1 0 0 0 0
11 21 1 0 0 0 0
12 22 1 0 0 0 0
12 36 1 0 0 0 0
13 23 1 0 0 0 0
13 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
19 53 1 0 0 0 0
19 54 1 0 0 0 0
19 55 1 0 0 0 0
20 56 1 0 0 0 0
20 57 1 0 0 0 0
20 58 1 0 0 0 0
21 59 1 0 0 0 0
21 60 1 0 0 0 0
21 61 1 0 0 0 0
24 26 2 0 0 0 0
24 28 1 0 0 0 0
25 27 2 0 0 0 0
25 29 1 0 0 0 0
26 30 1 0 0 0 0
26 64 1 0 0 0 0
27 31 1 0 0 0 0
27 65 1 0 0 0 0
28 32 2 0 0 0 0
28 66 1 0 0 0 0
29 33 2 0 0 0 0
29 67 1 0 0 0 0
30 34 2 0 0 0 0
30 68 1 0 0 0 0
31 35 2 0 0 0 0
31 69 1 0 0 0 0
32 34 1 0 0 0 0
32 70 1 0 0 0 0
33 35 1 0 0 0 0
33 71 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2,2,3,3-tetramethyl-N-[4-[4-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]phenyl]sulfonylphenyl]cyclopropane-1-carboxamide
4.2 InChl
InChI=1S/C28H36N2O4S/c1-25(2)21(26(25,3)4)23(31)29-17-9-13-19(14-10-17)35(33,34)20-15-11-18(12-16-20)30-24(32)22-27(5,6)28(22,7)8/h9-16,21-22H,1-8H3,(H,29,31)(H,30,32)
4.3 InChlKey
UHXFWAHRAMUDLJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(C(C1(C)C)C(=O)NC2=CC=C(C=C2)S(=O)(=O)C3=CC=C(C=C3)NC(=O)C4C(C4(C)C)(C)C)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
