3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
78 79 0 0 0 0 0 0 0999 V2000
-4.3888 2.0697 1.8864 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7242 -0.5751 0.9562 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2979 -3.3053 -0.2958 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0753 3.2541 -1.2404 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7679 -2.3457 -0.5025 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0002 -1.8340 -1.4777 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3492 3.0309 0.9285 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0576 0.1407 0.7477 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.1159 -1.1574 -0.7603 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8330 -1.0642 -0.2531 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2524 1.2556 -0.2449 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7462 -1.0446 -0.0608 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4594 0.2581 1.1471 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7274 -1.1916 -1.2229 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3925 0.0918 -0.0484 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1285 1.0764 1.2089 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7126 0.8712 0.8746 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1097 -0.7954 1.2410 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5046 -4.3851 -0.8009 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8949 0.1308 1.7283 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1861 1.4173 -0.2960 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0238 0.4826 0.2410 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4068 0.2765 -0.0955 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5505 -0.0635 1.4115 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8418 1.2229 -0.6128 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7189 4.6402 -1.2096 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5443 0.2601 2.2556 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9019 -0.6512 -0.0576 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2694 -2.1988 1.8238 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6018 -4.3879 -2.3258 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0703 -5.6809 -0.2239 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9402 -4.1807 -0.3474 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1560 -1.4337 0.0497 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9403 -2.0482 -0.7149 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0700 5.2358 -2.5713 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5191 5.3234 -0.1015 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2180 4.7510 -0.9453 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8354 2.5542 -0.0912 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7258 -1.0131 -0.4489 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8135 -1.9116 0.6079 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6477 -0.5236 1.8934 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6440 1.2223 1.6318 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5624 -0.3927 -1.9565 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5431 -2.1427 -1.7338 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4309 0.0841 0.2996 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2855 0.9417 -0.7338 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7402 -1.2329 -1.5629 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2951 -0.2987 2.6431 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8158 1.9911 -0.9709 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0765 -0.6386 2.0879 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4533 1.6333 -1.5407 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6003 0.1570 2.5256 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3846 1.2690 1.8579 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9440 0.1898 3.1700 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9689 -0.5199 0.1590 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5661 0.2231 -0.6274 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8443 -1.5140 -0.7257 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5010 -2.3987 2.5797 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2159 -3.0068 1.0900 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2490 -2.3031 2.3057 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2637 -5.3505 -2.7279 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6363 -4.2329 -2.6537 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0118 -3.6329 -2.8236 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5124 -6.5584 -0.5664 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1216 -5.8055 -0.5082 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0465 -5.6608 0.8717 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4907 -3.4182 -0.9042 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5141 -5.1069 -0.4704 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9821 -3.8982 0.7111 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8209 6.3005 -2.6274 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1390 5.1181 -2.7826 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5367 4.7125 -3.3733 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4998 6.4121 -0.2319 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5672 5.0026 -0.1180 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1412 5.1435 0.9080 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1215 5.7793 -1.1197 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0947 4.5060 0.0718 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3454 4.1002 -1.6229 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 18 1 0 0 0 0
2 33 1 0 0 0 0
3 19 1 0 0 0 0
3 34 1 0 0 0 0
4 26 1 0 0 0 0
4 38 1 0 0 0 0
5 33 2 0 0 0 0
6 34 2 0 0 0 0
7 38 2 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
8 16 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
9 47 1 0 0 0 0
10 23 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 23 2 3 0 0 0
11 38 1 0 0 0 0
12 14 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 15 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 17 1 0 0 0 0
17 20 2 0 0 0 0
17 21 1 0 0 0 0
18 27 1 0 0 0 0
18 28 1 0 0 0 0
18 29 1 0 0 0 0
19 30 1 0 0 0 0
19 31 1 0 0 0 0
19 32 1 0 0 0 0
20 24 1 0 0 0 0
20 48 1 0 0 0 0
21 25 2 0 0 0 0
21 49 1 0 0 0 0
22 23 1 0 0 0 0
22 24 2 0 0 0 0
22 25 1 0 0 0 0
24 50 1 0 0 0 0
25 51 1 0 0 0 0
26 35 1 0 0 0 0
26 36 1 0 0 0 0
26 37 1 0 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
27 54 1 0 0 0 0
28 55 1 0 0 0 0
28 56 1 0 0 0 0
28 57 1 0 0 0 0
29 58 1 0 0 0 0
29 59 1 0 0 0 0
29 60 1 0 0 0 0
30 61 1 0 0 0 0
30 62 1 0 0 0 0
30 63 1 0 0 0 0
31 64 1 0 0 0 0
31 65 1 0 0 0 0
31 66 1 0 0 0 0
32 67 1 0 0 0 0
32 68 1 0 0 0 0
32 69 1 0 0 0 0
35 70 1 0 0 0 0
35 71 1 0 0 0 0
35 72 1 0 0 0 0
36 73 1 0 0 0 0
36 74 1 0 0 0 0
36 75 1 0 0 0 0
37 76 1 0 0 0 0
37 77 1 0 0 0 0
37 78 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-[4-(piperazine-1-carbonyl)phenyl]carbonimidoyl]carbamate
4.2 InChl
InChI=1S/C27H40N4O7/c1-25(2,3)36-22(33)29-20(31(23(34)37-26(4,5)6)24(35)38-27(7,8)9)18-10-12-19(13-11-18)21(32)30-16-14-28-15-17-30/h10-13,28H,14-17H2,1-9H3
4.3 InChlKey
QPICORHASAMOSN-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N=C(C1=CC=C(C=C1)C(=O)N2CCNCC2)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
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
