3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 64 0 0 0 0 0 0 0999 V2000
-2.4835 2.8251 1.6622 S 0 0 0 0 0 0 0 0 0 0 0 0
6.1275 -1.5113 1.5233 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6780 -0.3921 -2.0075 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9002 -1.2725 2.3054 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6639 -2.4313 -1.8703 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2620 -1.4527 0.4998 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7880 2.0358 -1.4247 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5636 -0.3852 -0.4288 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6147 2.1102 0.6083 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7068 2.9991 -0.9014 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6997 -1.7807 -0.4854 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5878 -2.9515 -0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2328 -1.9831 -0.2009 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0840 -2.7388 -0.2818 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4809 -2.3590 0.3249 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9310 -2.5630 0.6071 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6928 -1.5609 1.0139 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4158 -2.5935 -1.1528 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8405 -1.3902 0.1661 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6642 -1.7488 1.2768 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9409 -2.7815 -0.8899 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6426 -1.4982 0.3951 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0539 0.9197 -0.0469 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9849 1.7496 0.6502 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1170 -1.4803 -1.3260 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1348 -1.3790 0.9705 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7412 1.9837 -0.2001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2790 2.3343 0.1981 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0448 2.6581 0.7267 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2717 2.4349 1.1612 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3642 2.7802 -0.6290 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9855 2.4521 -1.1561 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3274 2.6744 -1.5815 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3826 3.0397 0.2232 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8430 3.2566 0.3120 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8410 -1.5926 -1.5574 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0075 -0.8613 0.0227 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2739 -3.8673 -0.5578 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4280 -3.1303 1.0296 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6421 -3.6032 0.0971 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2836 -2.6902 -1.3591 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0421 -2.7568 1.6821 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2646 -3.4968 0.1334 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3501 -0.4281 0.3652 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3189 -1.0843 1.7635 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8258 -2.9283 -2.1019 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0734 -1.4122 2.2257 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5652 -3.2599 -1.6398 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9205 0.7993 0.6120 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3907 1.4148 -0.9639 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1434 -0.4750 -1.3492 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3927 2.7327 0.9116 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7037 1.2502 1.5854 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7450 2.0436 1.6153 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4960 2.3421 2.2202 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7185 2.3829 -1.9474 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5472 2.7645 -2.6417 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8552 -0.4665 -2.9694 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7335 -1.2642 2.8230 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3394 2.3963 0.7726 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0738 4.1512 0.8993 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2723 3.3933 -0.6860 H 0 0 0 0 0 0 0 0 0 0 0 0
1 29 1 0 0 0 0
1 34 1 0 0 0 0
2 22 2 0 0 0 0
3 25 1 0 0 0 0
3 58 1 0 0 0 0
4 26 1 0 0 0 0
4 59 1 0 0 0 0
5 25 2 0 0 0 0
6 26 2 0 0 0 0
7 27 2 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
8 51 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
9 54 1 0 0 0 0
10 31 1 0 0 0 0
10 34 2 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 14 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 17 2 0 0 0 0
13 18 1 0 0 0 0
14 22 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 16 1 0 0 0 0
15 20 2 0 0 0 0
15 21 1 0 0 0 0
16 19 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 20 1 0 0 0 0
17 45 1 0 0 0 0
18 21 2 0 0 0 0
18 46 1 0 0 0 0
19 25 1 0 0 0 0
19 26 1 0 0 0 0
19 44 1 0 0 0 0
20 47 1 0 0 0 0
21 48 1 0 0 0 0
23 24 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
24 27 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
28 30 2 0 0 0 0
28 32 1 0 0 0 0
29 30 1 0 0 0 0
29 31 2 0 0 0 0
30 55 1 0 0 0 0
31 33 1 0 0 0 0
32 33 2 0 0 0 0
32 56 1 0 0 0 0
33 57 1 0 0 0 0
34 35 1 0 0 0 0
35 60 1 0 0 0 0
35 61 1 0 0 0 0
35 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[[4-[4-[[3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-3-oxopropyl]amino]-4-oxobutyl]phenyl]methyl]propanedioic acid
4.2 InChl
InChI=1S/C25H27N3O6S/c1-15-27-20-10-9-18(14-21(20)35-15)28-23(30)11-12-26-22(29)4-2-3-16-5-7-17(8-6-16)13-19(24(31)32)25(33)34/h5-10,14,19H,2-4,11-13H2,1H3,(H,26,29)(H,28,30)(H,31,32)(H,33,34)
4.3 InChlKey
SGFJAJFBGVAOFW-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=NC2=C(S1)C=C(C=C2)NC(=O)CCNC(=O)CCCC3=CC=C(C=C3)CC(C(=O)O)C(=O)O
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
