3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
88 91 0 1 0 0 0 0 0999 V2000
5.6608 -0.1130 -0.9653 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9310 -1.0002 -1.5553 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8249 -1.4284 0.7400 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3833 0.3460 1.5403 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9440 -1.5785 -1.3854 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4882 -0.1208 0.5126 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6355 -0.7473 -0.3662 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8174 0.3574 -0.1142 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2539 -0.1678 0.8287 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.7025 -2.4425 0.0587 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9627 1.6229 1.1439 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3195 1.0557 2.4219 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6798 0.5819 0.0688 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2854 2.9822 0.8998 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7715 2.2788 3.1450 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2361 0.0886 1.9337 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2687 3.1710 2.0206 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6862 -0.8439 -0.3577 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7693 -0.4476 0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4506 -1.4572 0.2519 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3814 -2.9938 0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3711 2.2908 -0.5322 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7593 -1.0154 -1.1302 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5897 -3.7136 0.7136 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3362 -3.3390 -1.4183 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9083 -3.5344 0.7352 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5132 0.7702 -0.5615 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4768 0.1091 0.3377 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4440 2.9523 -1.4074 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9649 2.7124 -0.9793 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2898 4.4712 -1.4370 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8148 4.2317 -1.0094 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8882 4.8863 -1.8734 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2063 -2.3946 -1.4865 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6309 -0.4770 -2.2627 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5481 -1.0659 0.1775 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4336 -0.8008 -0.5707 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7913 -1.0733 -0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4707 -2.1842 -0.4232 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4859 -0.4260 1.3105 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1973 -1.5434 0.9324 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0392 1.7838 1.2810 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0492 0.5189 3.0383 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5138 0.9978 -0.9308 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0421 3.7741 0.9582 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8133 3.0637 -0.0846 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9844 2.0342 3.8644 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5806 2.7855 3.6847 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3044 -0.8726 2.4543 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2306 0.4938 2.0733 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2775 2.8444 1.6866 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1851 4.2174 2.3290 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3947 -1.2784 1.3255 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7377 -0.8122 -1.3743 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5155 2.6444 0.4992 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5308 -3.4115 0.2419 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5035 -4.8009 0.6072 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6643 -3.4874 1.7829 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4463 -2.8025 -1.9624 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2926 -3.1827 -1.9238 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1154 -4.4070 -1.5463 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9446 -3.2840 1.8013 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8059 -3.1210 0.2626 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9685 -4.6256 0.6502 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3879 0.4192 -1.5936 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4489 2.7160 -1.0390 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3817 2.5648 -2.4325 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7539 2.3103 -1.9787 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2008 2.3067 -0.3071 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0307 4.9035 -2.1191 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4976 4.8785 -0.4399 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8778 4.6246 0.0129 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1778 4.4959 -1.3917 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7922 5.9764 -1.8183 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7342 4.6043 -2.9223 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7815 -2.9449 -0.6432 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0021 -3.0345 -1.8860 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4225 -2.3179 -2.2492 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9890 0.5326 -2.0307 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0542 -0.3950 -3.1911 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4988 -1.1177 -2.4496 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0720 -1.6455 0.9723 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5277 -1.5311 0.0162 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7160 -0.0570 0.5723 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2804 0.9091 0.6031 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0861 -2.9151 -1.1232 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8842 0.2961 2.0125 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1871 -1.7502 1.3201 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 23 1 0 0 0 0
2 18 2 0 0 0 0
3 19 2 0 0 0 0
4 28 2 0 0 0 0
5 37 2 0 0 0 0
6 13 1 0 0 0 0
6 16 1 0 0 0 0
6 18 1 0 0 0 0
7 20 1 0 0 0 0
7 28 1 0 0 0 0
7 54 1 0 0 0 0
8 27 1 0 0 0 0
8 37 1 0 0 0 0
8 85 1 0 0 0 0
9 38 2 0 0 0 0
9 40 1 0 0 0 0
10 39 2 0 0 0 0
10 41 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 42 1 0 0 0 0
12 15 1 0 0 0 0
12 16 1 0 0 0 0
12 43 1 0 0 0 0
13 19 1 0 0 0 0
13 44 1 0 0 0 0
14 17 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
15 17 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
16 49 1 0 0 0 0
16 50 1 0 0 0 0
17 51 1 0 0 0 0
17 52 1 0 0 0 0
18 20 1 0 0 0 0
20 21 1 0 0 0 0
20 53 1 0 0 0 0
21 24 1 0 0 0 0
21 25 1 0 0 0 0
21 26 1 0 0 0 0
22 27 1 0 0 0 0
22 29 1 0 0 0 0
22 30 1 0 0 0 0
22 55 1 0 0 0 0
23 34 1 0 0 0 0
23 35 1 0 0 0 0
23 36 1 0 0 0 0
24 56 1 0 0 0 0
24 57 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 28 1 0 0 0 0
27 65 1 0 0 0 0
29 31 1 0 0 0 0
29 66 1 0 0 0 0
29 67 1 0 0 0 0
30 32 1 0 0 0 0
30 68 1 0 0 0 0
30 69 1 0 0 0 0
31 33 1 0 0 0 0
31 70 1 0 0 0 0
31 71 1 0 0 0 0
32 33 1 0 0 0 0
32 72 1 0 0 0 0
32 73 1 0 0 0 0
33 74 1 0 0 0 0
33 75 1 0 0 0 0
34 76 1 0 0 0 0
34 77 1 0 0 0 0
34 78 1 0 0 0 0
35 79 1 0 0 0 0
35 80 1 0 0 0 0
35 81 1 0 0 0 0
36 82 1 0 0 0 0
36 83 1 0 0 0 0
36 84 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 86 1 0 0 0 0
40 41 2 0 0 0 0
40 87 1 0 0 0 0
41 88 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl (3S,3aS,6aR)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
4.2 InChl
InChI=1S/C31H47N5O5/c1-30(2,3)25(28(39)36-18-20-13-10-14-21(20)24(36)29(40)41-31(4,5)6)35-27(38)23(19-11-8-7-9-12-19)34-26(37)22-17-32-15-16-33-22/h15-17,19-21,23-25H,7-14,18H2,1-6H3,(H,34,37)(H,35,38)/t20-,21-,23-,24-,25+/m0/s1
4.3 InChlKey
WWMMJDGQZAJVKE-RSPHESMNSA-N
4.4 Canonical SMILES
CC(C)(C)C(C(=O)N1CC2CCCC2C1C(=O)OC(C)(C)C)NC(=O)C(C3CCCCC3)NC(=O)C4=NC=CN=C4
4.5 lsomeric SMILES
CC(C)(C)[C@@H](C(=O)N1C[C@@H]2CCC[C@@H]2[C@H]1C(=O)OC(C)(C)C)NC(=O)[C@H](C3CCCCC3)NC(=O)C4=NC=CN=C4
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
