3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
84 85 0 1 0 0 0 0 0999 V2000
-1.8352 -0.4875 2.8076 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4603 1.3866 1.9427 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2978 -2.2666 -1.1142 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4033 1.0925 1.2364 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0310 -2.5870 2.2361 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6981 -1.9464 -1.5931 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8065 -2.9679 0.2350 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2928 1.5735 0.4359 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4448 -0.8720 0.5537 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8500 0.3690 -0.3328 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7058 -3.4839 0.8175 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7178 -2.1871 0.0531 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.4487 2.9041 1.9332 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0551 -2.5810 -1.7912 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.0382 -3.8210 -2.3389 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.0764 -2.4291 -3.8663 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3639 1.4121 1.4109 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6642 2.0152 0.9032 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7794 1.8860 1.9388 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4149 -2.3252 0.5862 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9785 1.5376 -0.4151 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5346 -0.0795 1.6863 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5421 -2.9155 -0.2441 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0944 2.4645 1.4120 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0474 1.4984 0.7896 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7045 2.8711 -0.5098 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9086 -2.6039 0.3693 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0621 -2.6828 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6639 -1.1214 0.3550 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2004 2.3669 2.4616 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9403 0.2153 0.5078 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8190 3.9514 -1.0726 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0591 -3.1739 -0.4529 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7197 -1.0146 -0.7366 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0516 -3.8894 0.4710 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9854 -2.8393 1.0333 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7767 4.1718 -2.4493 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0408 4.7316 -0.2172 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7702 -2.0881 -0.6120 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9566 5.1723 -2.9708 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2205 5.7320 -0.7388 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1784 5.9523 -2.1155 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0094 -2.9410 -2.5918 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0470 1.8948 2.3431 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9741 1.5257 -0.0294 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5071 3.0740 0.6607 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4889 2.4056 2.8599 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9518 0.8357 2.1969 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4803 -2.6699 1.6238 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3965 1.3698 -1.3303 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5478 1.6633 -0.5433 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4147 -4.0032 -0.3156 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4923 -2.5286 -1.2698 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2783 -0.4194 -0.3407 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3936 1.9240 0.5049 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9443 3.5138 1.1279 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0835 3.1934 0.4686 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5919 2.7744 -1.1498 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0430 -1.5188 0.4547 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9582 -3.0156 1.3845 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5911 -0.4232 -0.9135 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1184 -1.3438 1.3288 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9181 2.9225 3.3626 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3561 1.3215 2.7490 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9539 -4.2637 -0.5157 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9986 -2.9436 0.0639 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3384 -3.7797 1.7169 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2366 -0.0498 -0.6624 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2648 -1.0841 -1.7318 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1469 -3.9966 -0.6130 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2611 -4.8494 0.9508 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5613 -2.4238 -0.9223 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3765 3.5690 -3.1262 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0653 4.5726 0.8576 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1618 2.8798 2.6608 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3238 3.8855 1.6882 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9232 5.3435 -4.0427 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3856 6.3393 -0.0729 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4606 6.7310 -2.5216 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3965 -2.6331 -1.5378 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7342 -4.0284 -3.0470 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1397 -4.2930 -1.4476 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8151 -2.6970 -4.5073 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3863 -1.7655 -4.2009 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 2 0 0 0 0
2 25 2 0 0 0 0
3 28 2 0 0 0 0
4 31 2 0 0 0 0
5 36 2 0 0 0 0
6 39 1 0 0 0 0
6 80 1 0 0 0 0
7 39 2 0 0 0 0
8 17 1 0 0 0 0
8 25 1 0 0 0 0
8 51 1 0 0 0 0
9 20 1 0 0 0 0
9 22 1 0 0 0 0
9 54 1 0 0 0 0
10 21 1 0 0 0 0
10 31 1 0 0 0 0
10 61 1 0 0 0 0
11 28 1 0 0 0 0
11 35 1 0 0 0 0
11 67 1 0 0 0 0
12 29 1 0 0 0 0
12 36 1 0 0 0 0
12 72 1 0 0 0 0
13 30 1 0 0 0 0
13 75 1 0 0 0 0
13 76 1 0 0 0 0
14 33 1 0 0 0 0
14 43 2 0 0 0 0
15 43 1 0 0 0 0
15 81 1 0 0 0 0
15 82 1 0 0 0 0
16 43 1 0 0 0 0
16 83 1 0 0 0 0
16 84 1 0 0 0 0
17 18 1 0 0 0 0
17 22 1 0 0 0 0
17 44 1 0 0 0 0
18 19 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 24 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 23 1 0 0 0 0
20 28 1 0 0 0 0
20 49 1 0 0 0 0
21 25 1 0 0 0 0
21 26 1 0 0 0 0
21 50 1 0 0 0 0
23 27 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
24 30 1 0 0 0 0
24 55 1 0 0 0 0
24 56 1 0 0 0 0
26 32 1 0 0 0 0
26 57 1 0 0 0 0
26 58 1 0 0 0 0
27 33 1 0 0 0 0
27 59 1 0 0 0 0
27 60 1 0 0 0 0
29 31 1 0 0 0 0
29 34 1 0 0 0 0
29 62 1 0 0 0 0
30 63 1 0 0 0 0
30 64 1 0 0 0 0
32 37 2 0 0 0 0
32 38 1 0 0 0 0
33 65 1 0 0 0 0
33 66 1 0 0 0 0
34 39 1 0 0 0 0
34 68 1 0 0 0 0
34 69 1 0 0 0 0
35 36 1 0 0 0 0
35 70 1 0 0 0 0
35 71 1 0 0 0 0
37 40 1 0 0 0 0
37 73 1 0 0 0 0
38 41 2 0 0 0 0
38 74 1 0 0 0 0
40 42 2 0 0 0 0
40 77 1 0 0 0 0
41 42 1 0 0 0 0
41 78 1 0 0 0 0
42 79 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(2S,5R,8S,11S)-8-(4-aminobutyl)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
4.2 InChl
InChI=1S/C27H41N9O7/c28-11-5-4-9-18-24(41)34-17(10-6-12-31-27(29)30)23(40)32-15-21(37)33-20(14-22(38)39)26(43)36-19(25(42)35-18)13-16-7-2-1-3-8-16/h1-3,7-8,17-20H,4-6,9-15,28H2,(H,32,40)(H,33,37)(H,34,41)(H,35,42)(H,36,43)(H,38,39)(H4,29,30,31)/t17-,18-,19+,20-/m0/s1
4.3 InChlKey
NVHPXYIRNJFKTE-HAGHYFMRSA-N
4.4 Canonical SMILES
C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCN=C(N)N)CCCCN)CC2=CC=CC=C2)CC(=O)O
4.5 lsomeric SMILES
C1C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCCN=C(N)N)CCCCN)CC2=CC=CC=C2)CC(=O)O
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
