3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
87 88 0 1 0 0 0 0 0999 V2000
3.3366 -1.4416 2.1255 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8735 -1.7927 2.9353 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1239 2.9315 2.7845 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0355 0.5948 -1.0544 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1978 4.8379 1.5091 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1298 2.6200 -1.8189 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9424 2.5190 0.4472 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1208 -1.5804 1.4278 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8972 0.2874 1.5838 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5562 0.1270 0.6354 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8661 3.3823 0.5330 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7545 3.0677 0.0807 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8453 -7.3466 0.0481 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5039 0.1522 -2.0772 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3662 0.7007 -4.2511 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2089 -1.4703 -3.5748 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9588 -1.8168 2.3765 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2613 -3.3067 2.4795 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9196 1.2714 1.2483 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7844 -3.8613 1.1561 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3931 -1.3192 0.6217 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4212 1.0853 -0.1767 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1939 -1.0130 1.9684 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0561 -5.3641 1.2538 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4616 -1.6188 1.7897 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7371 -2.0136 0.7815 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7790 1.7598 -0.3823 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3059 2.6238 1.6041 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0651 2.4412 0.1133 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0556 4.5833 0.7005 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8136 0.9691 -0.1781 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6127 -5.9112 -0.0595 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4877 -2.0878 -0.5221 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3111 1.5763 -1.7991 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4061 4.1651 0.8498 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9979 3.0383 -0.9275 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2171 5.5187 -0.4879 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3564 -1.0593 -0.8868 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3141 -3.1856 -1.3649 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4403 2.6998 -0.6519 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0515 -1.1284 -2.0943 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0090 -3.2547 -2.5725 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8778 -2.2261 -2.9370 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9969 -0.1545 -3.2367 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6396 -1.4469 3.3586 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0074 -3.4793 3.2652 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3562 -3.8519 2.7746 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7551 1.1136 1.9428 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0508 -3.6923 0.3586 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7088 -3.3664 0.8446 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9054 -1.6278 -0.3110 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5554 0.0092 -0.3527 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6980 1.3940 -0.9374 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1272 -1.4038 0.4583 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9210 0.5585 1.5003 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1265 -5.8875 1.5111 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7694 -5.5542 2.0659 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5910 -3.0369 1.1539 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3589 -1.5183 1.5395 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5041 1.3482 0.3309 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6962 2.8330 -0.1749 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4645 2.5683 1.1260 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1593 0.5296 1.3472 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3618 5.0841 1.6259 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0303 3.0838 -0.4193 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9058 -5.7250 -0.8751 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5532 -5.4091 -0.3118 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0454 2.6540 -0.5179 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6014 2.0141 -2.5116 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2637 2.1136 -1.8812 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9246 4.1322 -0.9376 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7275 2.6802 -1.9287 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9097 5.0377 -1.4235 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2621 5.8265 -0.6005 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6050 6.4180 -0.3620 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5058 -0.2029 -0.2359 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6383 -3.9923 -1.0934 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2642 -7.6867 -0.8165 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5240 -7.5302 0.7859 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7286 -0.3277 -2.3774 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8733 -4.1091 -3.2291 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4189 -2.2799 -3.8771 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0734 2.3960 -1.6713 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7441 0.3450 -5.1227 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2747 1.7070 -4.1707 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5934 -1.7310 -4.4762 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9850 -2.2195 -2.9289 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 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 35 2 0 0 0 0
6 40 1 0 0 0 0
6 83 1 0 0 0 0
7 40 2 0 0 0 0
8 17 1 0 0 0 0
8 25 1 0 0 0 0
8 54 1 0 0 0 0
9 19 1 0 0 0 0
9 23 1 0 0 0 0
9 55 1 0 0 0 0
10 21 1 0 0 0 0
10 31 1 0 0 0 0
10 63 1 0 0 0 0
11 28 1 0 0 0 0
11 30 1 0 0 0 0
11 65 1 0 0 0 0
12 29 1 0 0 0 0
12 35 1 0 0 0 0
12 68 1 0 0 0 0
13 32 1 0 0 0 0
13 78 1 0 0 0 0
13 79 1 0 0 0 0
14 34 1 0 0 0 0
14 44 2 0 0 0 0
15 44 1 0 0 0 0
15 84 1 0 0 0 0
15 85 1 0 0 0 0
16 44 1 0 0 0 0
16 86 1 0 0 0 0
16 87 1 0 0 0 0
17 18 1 0 0 0 0
17 23 1 0 0 0 0
17 45 1 0 0 0 0
18 20 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 22 1 0 0 0 0
19 28 1 0 0 0 0
19 48 1 0 0 0 0
20 24 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 25 1 0 0 0 0
21 26 1 0 0 0 0
21 51 1 0 0 0 0
22 27 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
24 32 1 0 0 0 0
24 56 1 0 0 0 0
24 57 1 0 0 0 0
26 33 1 0 0 0 0
26 58 1 0 0 0 0
26 59 1 0 0 0 0
27 34 1 0 0 0 0
27 60 1 0 0 0 0
27 61 1 0 0 0 0
29 31 1 0 0 0 0
29 36 1 0 0 0 0
29 62 1 0 0 0 0
30 35 1 0 0 0 0
30 37 1 0 0 0 0
30 64 1 0 0 0 0
32 66 1 0 0 0 0
32 67 1 0 0 0 0
33 38 2 0 0 0 0
33 39 1 0 0 0 0
34 69 1 0 0 0 0
34 70 1 0 0 0 0
36 40 1 0 0 0 0
36 71 1 0 0 0 0
36 72 1 0 0 0 0
37 73 1 0 0 0 0
37 74 1 0 0 0 0
37 75 1 0 0 0 0
38 41 1 0 0 0 0
38 76 1 0 0 0 0
39 42 2 0 0 0 0
39 77 1 0 0 0 0
41 43 2 0 0 0 0
41 80 1 0 0 0 0
42 43 1 0 0 0 0
42 81 1 0 0 0 0
43 82 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(2S,5R,8S,11S,14S)-8-(4-aminobutyl)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-14-methyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
4.2 InChl
InChI=1S/C28H43N9O7/c1-16-23(40)36-21(15-22(38)39)27(44)37-20(14-17-8-3-2-4-9-17)26(43)35-18(10-5-6-12-29)25(42)34-19(24(41)33-16)11-7-13-32-28(30)31/h2-4,8-9,16,18-21H,5-7,10-15,29H2,1H3,(H,33,41)(H,34,42)(H,35,43)(H,36,40)(H,37,44)(H,38,39)(H4,30,31,32)/t16-,18-,19-,20+,21-/m0/s1
4.3 InChlKey
SMFHXHGBDFBWOX-BWUHRYBWSA-N
4.4 Canonical SMILES
CC1C(=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
C[C@H]1C(=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
