3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
74 78 0 0 0 0 0 0 0999 V2000
-6.2835 0.0835 0.9270 S 0 0 0 0 0 0 0 0 0 0 0 0
5.5765 -2.7104 0.3844 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9156 -1.7040 -0.8236 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3056 3.7996 -1.5094 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3807 -0.8624 1.4940 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2454 0.1425 2.3755 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3507 0.7334 0.1908 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8071 4.4508 0.5573 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1292 -0.5454 0.8149 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7720 0.5972 0.3015 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3425 -3.9208 -0.3246 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2846 -4.0288 -1.5142 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7493 -5.1018 0.5432 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6152 -4.4570 -0.9005 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2694 -5.1730 0.4054 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7834 -1.6486 0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9941 2.3297 -0.1083 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9625 2.9625 -0.8565 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5076 3.2851 0.7713 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5811 0.7383 0.7959 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1327 2.3418 -1.9090 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5421 1.0316 -0.0947 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8709 4.2656 -0.4245 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5459 3.0064 1.6672 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0738 1.7120 1.6625 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0884 1.7533 -1.2324 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0170 5.6990 1.2587 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2470 2.5122 -1.0670 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0460 0.4366 -0.7743 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3631 1.9541 -0.4437 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3206 0.6375 0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1620 -0.1214 -0.1506 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4832 0.0561 0.6670 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2920 -1.6165 0.4444 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3199 -1.9857 -0.9005 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5288 4.5020 -1.2992 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2684 -2.5969 1.4364 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3244 -3.3351 -1.2534 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3450 -0.9611 -1.9871 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2728 -3.9463 1.0835 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3010 -4.3155 -0.2614 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2909 -4.0192 -0.6166 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3886 -3.0915 -2.0690 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9332 -4.8057 -2.2033 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3061 -6.0262 0.1543 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4518 -4.9857 1.5900 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1810 -5.1003 -1.5818 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2361 -3.5788 -0.6877 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7553 -4.6665 1.2473 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6176 -6.2110 0.4038 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6830 1.5590 -2.4451 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8416 3.0728 -2.6728 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8809 -0.6973 1.4831 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1330 0.3235 -0.7976 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2205 5.0721 -0.7363 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9338 3.7600 2.3443 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8817 1.4769 2.3523 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3194 6.4527 0.8848 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0448 6.0256 1.0811 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8421 5.5294 2.3242 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8404 -0.1759 -0.9071 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2628 2.5287 -0.2629 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1120 -1.1511 0.1938 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8270 1.2478 -0.4917 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3616 4.0377 -1.8386 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7402 4.6354 -0.2327 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3994 5.5039 -1.7219 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2454 -2.3418 2.4916 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3464 -3.6418 -2.2958 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2691 -0.3780 -1.9686 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3179 -1.4417 -2.9731 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4724 -0.3067 -1.9597 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2540 -4.7100 1.8555 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3044 -5.3664 -0.5359 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 34 1 0 0 0 0
2 11 1 0 0 0 0
2 16 1 0 0 0 0
3 16 2 0 0 0 0
4 28 1 0 0 0 0
4 36 1 0 0 0 0
5 33 2 0 0 0 0
8 19 1 0 0 0 0
8 23 1 0 0 0 0
8 27 1 0 0 0 0
9 16 1 0 0 0 0
9 20 1 0 0 0 0
9 53 1 0 0 0 0
10 33 1 0 0 0 0
10 64 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 42 1 0 0 0 0
12 14 1 0 0 0 0
12 43 1 0 0 0 0
12 44 1 0 0 0 0
13 15 1 0 0 0 0
13 45 1 0 0 0 0
13 46 1 0 0 0 0
14 15 1 0 0 0 0
14 47 1 0 0 0 0
14 48 1 0 0 0 0
15 49 1 0 0 0 0
15 50 1 0 0 0 0
17 18 1 0 0 0 0
17 19 2 0 0 0 0
17 22 1 0 0 0 0
18 21 1 0 0 0 0
18 23 2 0 0 0 0
19 24 1 0 0 0 0
20 22 2 0 0 0 0
20 25 1 0 0 0 0
21 26 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
22 54 1 0 0 0 0
23 55 1 0 0 0 0
24 25 2 0 0 0 0
24 56 1 0 0 0 0
25 57 1 0 0 0 0
26 28 2 0 0 0 0
26 29 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
28 30 1 0 0 0 0
29 32 2 0 0 0 0
29 61 1 0 0 0 0
30 31 2 0 0 0 0
30 62 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
32 63 1 0 0 0 0
34 35 1 0 0 0 0
34 37 2 0 0 0 0
35 38 2 0 0 0 0
35 39 1 0 0 0 0
36 65 1 0 0 0 0
36 66 1 0 0 0 0
36 67 1 0 0 0 0
37 40 1 0 0 0 0
37 68 1 0 0 0 0
38 41 1 0 0 0 0
38 69 1 0 0 0 0
39 70 1 0 0 0 0
39 71 1 0 0 0 0
39 72 1 0 0 0 0
40 41 2 0 0 0 0
40 73 1 0 0 0 0
41 74 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
cyclopentyl N-[3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methylindol-5-yl]carbamate
4.2 InChl
InChI=1S/C31H33N3O6S/c1-20-8-4-7-11-29(20)41(37,38)33-30(35)22-13-12-21(28(17-22)39-3)16-23-19-34(2)27-15-14-24(18-26(23)27)32-31(36)40-25-9-5-6-10-25/h4,7-8,11-15,17-19,25H,5-6,9-10,16H2,1-3H3,(H,32,36)(H,33,35)
4.3 InChlKey
YEEZWCHGZNKEEK-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=CC=C1S(=O)(=O)NC(=O)C2=CC(=C(C=C2)CC3=CN(C4=C3C=C(C=C4)NC(=O)OC5CCCC5)C)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
