3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 65 0 1 0 0 0 0 0999 V2000
1.5313 -0.7344 -1.5775 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7496 0.9875 1.5128 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7207 -0.7643 -0.3384 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7745 -4.6488 0.1235 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3733 -2.7347 1.3315 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5781 1.4723 -0.4143 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5130 1.1705 -0.7731 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2061 -2.0672 -0.2034 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5786 3.1550 0.3552 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5652 1.3141 0.2541 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3714 0.5390 -1.3911 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2628 0.2792 -0.3704 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7072 1.4748 -2.4040 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2257 2.3244 -1.5505 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6010 -0.8741 -0.7878 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5099 1.7627 0.5860 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8588 -3.3273 -0.4587 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1099 -4.5255 -0.3556 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2184 3.0306 0.4661 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6095 0.4601 -0.2907 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0769 -3.5211 0.4376 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5603 -4.7520 1.0907 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3330 -4.3957 -1.2696 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6756 4.2965 0.4441 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8032 0.8397 0.8264 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9124 4.4811 0.2621 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7475 5.2141 0.3153 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5301 2.0658 0.3365 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9093 1.8664 0.6206 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6194 0.5147 2.3036 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9370 -4.9034 0.9189 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7118 -0.3815 -1.8789 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6309 0.1333 0.6518 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1157 0.8877 -3.1170 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4146 2.0837 -2.9755 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1207 2.6432 -2.0922 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3040 3.2038 -1.1720 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4919 2.1752 -0.6259 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5449 -2.0474 0.4798 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2472 -3.2793 -1.4849 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4296 -5.4294 -0.6686 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3492 2.3045 0.3153 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1229 -3.8996 1.4844 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2867 -4.9400 1.7576 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2140 -5.6296 1.1508 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9748 -3.5596 -0.9725 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0229 -4.2355 -2.3074 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9375 -5.3085 -1.2379 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6266 4.5448 0.5281 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0880 -0.0826 0.3056 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9428 4.7969 0.1684 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6789 6.2918 0.2703 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5622 1.6214 1.3344 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2071 1.3313 -0.4057 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5179 2.4482 0.0664 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6715 2.8135 1.1178 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0475 2.0795 -0.4450 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8616 1.5016 1.0193 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3131 1.4015 2.8696 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8455 -0.2479 2.4438 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5493 0.1354 2.7397 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6573 -4.0873 0.8089 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6560 -5.0335 1.9683 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3973 -5.8285 0.5616 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 16 2 0 0 0 0
3 20 2 0 0 0 0
4 21 1 0 0 0 0
4 31 1 0 0 0 0
5 21 2 0 0 0 0
6 12 1 0 0 0 0
6 14 1 0 0 0 0
6 16 1 0 0 0 0
7 11 1 0 0 0 0
7 20 1 0 0 0 0
7 38 1 0 0 0 0
8 15 1 0 0 0 0
8 17 1 0 0 0 0
8 39 1 0 0 0 0
9 19 1 0 0 0 0
9 26 1 0 0 0 0
9 28 1 0 0 0 0
10 20 1 0 0 0 0
10 25 1 0 0 0 0
10 42 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 32 1 0 0 0 0
12 15 1 0 0 0 0
12 33 1 0 0 0 0
13 14 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
16 19 1 0 0 0 0
17 18 1 0 0 0 0
17 21 1 0 0 0 0
17 40 1 0 0 0 0
18 22 1 0 0 0 0
18 23 1 0 0 0 0
18 41 1 0 0 0 0
19 24 2 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
24 27 1 0 0 0 0
24 49 1 0 0 0 0
25 29 1 0 0 0 0
25 30 1 0 0 0 0
25 50 1 0 0 0 0
26 27 2 0 0 0 0
26 51 1 0 0 0 0
27 52 1 0 0 0 0
28 53 1 0 0 0 0
28 54 1 0 0 0 0
28 55 1 0 0 0 0
29 56 1 0 0 0 0
29 57 1 0 0 0 0
29 58 1 0 0 0 0
30 59 1 0 0 0 0
30 60 1 0 0 0 0
30 61 1 0 0 0 0
31 62 1 0 0 0 0
31 63 1 0 0 0 0
31 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (2R)-3-methyl-2-[[(2S,3S)-1-(1-methylpyrrole-2-carbonyl)-3-(propan-2-ylcarbamoylamino)pyrrolidine-2-carbonyl]amino]butanoate
4.2 InChl
InChI=1S/C21H33N5O5/c1-12(2)16(20(29)31-6)24-18(27)17-14(23-21(30)22-13(3)4)9-11-26(17)19(28)15-8-7-10-25(15)5/h7-8,10,12-14,16-17H,9,11H2,1-6H3,(H,24,27)(H2,22,23,30)/t14-,16+,17-/m0/s1
4.3 InChlKey
DHVNSSLBUYVJTB-UAGQMJEPSA-N
4.4 Canonical SMILES
CC(C)[C@H](C(=O)OC)NC(=O)[C@@H]1[C@H](CCN1C(=O)C2=CC=CN2C)NC(=O)NC(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
