3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
86 90 0 1 0 0 0 0 0999 V2000
5.2039 -0.2665 -1.5915 S 0 0 0 0 0 0 0 0 0 0 0 0
1.1094 -3.7194 0.8493 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5179 0.8875 -2.1398 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0238 -1.1071 -2.4427 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0067 1.4604 0.4828 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9740 3.5999 1.3175 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7617 5.9794 -0.2452 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4742 4.3201 -1.7663 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1181 0.2121 -0.2260 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4003 1.2868 0.9530 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0780 2.6317 0.3955 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6104 1.0853 1.8715 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0814 -2.9040 0.6490 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2451 -1.7874 -0.3703 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7238 -1.8560 -0.3637 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1386 -2.9838 0.3236 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6422 -1.0117 -0.9614 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4744 -3.3164 0.4439 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1873 -3.8226 0.1271 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4830 -2.3250 2.0115 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9994 -1.3231 -0.8458 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4128 -2.4693 -0.1477 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1733 0.1903 -1.7100 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8634 -0.0414 0.4191 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8855 -4.5417 1.1870 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8690 -2.7985 -0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1992 -0.4032 1.0527 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1939 -0.1345 -1.0636 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1590 -0.6820 0.0537 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5423 -0.5171 -1.2449 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3759 1.3432 0.8265 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5161 -0.4916 2.3986 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3576 0.0858 -2.1459 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4512 -1.0438 0.3985 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0660 -0.6730 -2.5180 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6323 0.9140 0.9263 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8183 -0.8558 2.7456 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8857 -0.0714 -3.4286 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7768 -1.1285 1.7553 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2270 -0.4461 -3.6129 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2781 3.2851 0.7776 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8305 3.7408 0.5742 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4856 2.3725 1.9922 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9544 1.9956 2.1537 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4014 2.6563 0.7822 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6797 4.6738 -0.6125 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1415 -0.8153 -0.0504 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1349 -2.0193 -1.3712 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3895 -4.6325 0.8370 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1173 -3.2723 -0.0486 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8840 -4.3032 -0.8101 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6463 -3.1267 2.7406 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3137 -1.6937 2.4213 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3955 -1.7261 1.9447 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4747 1.1158 -1.2289 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4531 0.1405 -2.7673 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0785 0.2395 -1.7340 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1299 -0.8203 0.6559 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3601 -5.2622 0.5128 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0324 -5.0541 1.6444 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5674 -4.2904 2.0065 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0554 -3.7930 0.3837 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3778 -2.1099 0.6468 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3719 -2.8377 -0.9976 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4649 1.4741 1.9118 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9572 2.1341 0.3350 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0934 -0.1120 -0.1954 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7782 -0.2888 3.1669 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3190 0.3667 -2.0120 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2017 -1.2596 -0.3547 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0990 -0.9642 -2.6765 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0951 -0.9319 3.7937 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2524 0.0953 -4.2959 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7843 -1.4108 2.0496 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6158 -0.5630 -4.6211 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9030 4.1800 0.9035 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6408 2.8125 -0.1367 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4974 4.2864 1.4667 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1382 2.8786 2.9002 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8893 1.4594 1.8766 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0568 1.3530 3.0362 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5479 2.9044 2.3114 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2588 1.8021 -0.0832 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5510 0.7366 1.7223 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4344 1.5598 2.7499 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6477 6.5821 -1.0107 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 9 1 0 0 0 0
1 21 1 0 0 0 0
2 13 1 0 0 0 0
2 16 1 0 0 0 0
5 31 1 0 0 0 0
5 45 1 0 0 0 0
6 45 2 0 0 0 0
7 46 1 0 0 0 0
7 86 1 0 0 0 0
8 46 2 0 0 0 0
9 36 1 0 0 0 0
9 67 1 0 0 0 0
10 36 2 0 0 0 0
10 44 1 0 0 0 0
11 42 1 0 0 0 0
11 45 1 0 0 0 0
11 83 1 0 0 0 0
12 36 1 0 0 0 0
12 84 1 0 0 0 0
12 85 1 0 0 0 0
13 14 1 0 0 0 0
13 19 1 0 0 0 0
13 20 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 16 2 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
17 21 2 0 0 0 0
17 23 1 0 0 0 0
18 22 2 0 0 0 0
18 25 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
21 22 1 0 0 0 0
22 26 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
24 27 1 0 0 0 0
24 28 1 0 0 0 0
24 31 1 0 0 0 0
24 58 1 0 0 0 0
25 59 1 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
26 62 1 0 0 0 0
26 63 1 0 0 0 0
26 64 1 0 0 0 0
27 29 1 0 0 0 0
27 32 2 0 0 0 0
28 30 1 0 0 0 0
28 33 2 0 0 0 0
29 30 1 0 0 0 0
29 34 2 0 0 0 0
30 35 2 0 0 0 0
31 65 1 0 0 0 0
31 66 1 0 0 0 0
32 37 1 0 0 0 0
32 68 1 0 0 0 0
33 38 1 0 0 0 0
33 69 1 0 0 0 0
34 39 1 0 0 0 0
34 70 1 0 0 0 0
35 40 1 0 0 0 0
35 71 1 0 0 0 0
37 39 2 0 0 0 0
37 72 1 0 0 0 0
38 40 2 0 0 0 0
38 73 1 0 0 0 0
39 74 1 0 0 0 0
40 75 1 0 0 0 0
41 42 1 0 0 0 0
41 43 1 0 0 0 0
41 76 1 0 0 0 0
41 77 1 0 0 0 0
42 46 1 0 0 0 0
42 78 1 0 0 0 0
43 44 1 0 0 0 0
43 79 1 0 0 0 0
43 80 1 0 0 0 0
44 81 1 0 0 0 0
44 82 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid
4.2 InChl
InChI=1S/C34H40N4O7S/c1-19-20(2)30(21(3)26-17-34(4,5)45-29(19)26)46(42,43)38-32(35)36-16-10-15-28(31(39)40)37-33(41)44-18-27-24-13-8-6-11-22(24)23-12-7-9-14-25(23)27/h6-9,11-14,27-28H,10,15-18H2,1-5H3,(H,37,41)(H,39,40)(H3,35,36,38)/t28-/m0/s1
4.3 InChlKey
HNICLNKVURBTKV-NDEPHWFRSA-N
4.4 Canonical SMILES
CC1=C(C(=C(C2=C1OC(C2)(C)C)C)S(=O)(=O)NC(=NCCCC(C(=O)O)NC(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35)N)C
4.5 lsomeric SMILES
CC1=C(C(=C(C2=C1OC(C2)(C)C)C)S(=O)(=O)NC(=NCCC[C@@H](C(=O)O)NC(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35)N)C
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
