3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 61 0 1 0 0 0 0 0999 V2000
-0.5396 0.6376 1.1398 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8936 0.3375 -1.4038 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1519 2.9482 0.6653 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5246 3.7876 -0.9171 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0564 -0.7312 -0.5198 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8672 -0.8179 -0.0767 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4115 -1.2265 0.1748 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6541 0.4392 0.1061 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4117 0.9912 0.7132 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7536 -0.9623 0.6403 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5797 -2.2516 0.8665 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6643 -1.9501 -1.2028 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1528 -2.0223 -0.9008 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0276 -0.1040 0.1103 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8201 -3.0297 -0.4462 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1957 -0.0324 -0.3400 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6626 -0.3881 0.4650 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4209 -0.0064 -0.3478 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9073 -3.1298 1.9301 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4764 1.3767 -0.6244 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9674 1.0790 -0.3563 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7737 1.0539 0.4417 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7160 -4.2495 -0.2734 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5148 -0.2118 -0.7556 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3908 1.3703 1.0867 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3506 -0.3523 -0.7418 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7206 2.0167 0.8319 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0571 2.8152 -0.3352 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4378 0.7595 -0.3544 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0506 1.8532 0.4242 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6778 -0.4238 1.5947 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5625 -1.9680 1.2648 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8867 -2.9188 -0.3313 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5495 -1.9856 -1.8138 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8752 -1.8374 -2.2692 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2196 -2.7873 -0.7722 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2931 -2.3720 -1.1845 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8700 -3.3611 -0.8799 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2677 -1.9998 -0.4639 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9808 -3.5784 1.5565 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5696 -3.9401 2.2503 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6656 -2.5426 2.8228 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2682 1.2213 -1.6912 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5507 1.7556 -0.9959 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9401 0.1866 1.0467 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6636 -3.9772 0.2017 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9420 -4.6887 -1.2506 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2320 -5.0233 0.3294 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8149 -1.0604 -1.3596 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1654 2.4036 1.3683 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4714 1.2301 1.2015 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8970 0.7055 1.8022 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8733 -1.0926 -0.0914 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4342 -0.4937 -0.6650 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0598 -0.5676 -1.7754 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4324 2.8708 1.4364 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4781 0.6607 -0.6550 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7932 2.5904 0.7189 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9283 3.8882 0.8346 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 2 0 0 0 0
2 18 2 0 0 0 0
3 28 1 0 0 0 0
3 59 1 0 0 0 0
4 28 2 0 0 0 0
5 12 1 0 0 0 0
5 14 1 0 0 0 0
5 16 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
6 17 1 0 0 0 0
7 10 1 0 0 0 0
7 17 1 0 0 0 0
7 39 1 0 0 0 0
8 18 1 0 0 0 0
8 20 1 0 0 0 0
8 45 1 0 0 0 0
9 14 2 0 0 0 0
9 22 1 0 0 0 0
10 11 1 0 0 0 0
10 18 1 0 0 0 0
10 31 1 0 0 0 0
11 15 1 0 0 0 0
11 19 1 0 0 0 0
11 32 1 0 0 0 0
12 13 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
15 23 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 22 1 0 0 0 0
16 24 2 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
20 21 1 0 0 0 0
20 28 1 0 0 0 0
20 43 1 0 0 0 0
21 25 1 0 0 0 0
21 26 1 0 0 0 0
21 44 1 0 0 0 0
22 27 2 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 29 1 0 0 0 0
24 49 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
25 52 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
27 30 1 0 0 0 0
27 56 1 0 0 0 0
29 30 2 0 0 0 0
29 57 1 0 0 0 0
30 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-2-[[(2S,3S)-2-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)-3-methylpentanoyl]amino]-3-methylbutanoic acid
4.2 InChl
InChI=1S/C21H29N5O4/c1-5-13(4)17(18(27)23-16(12(2)3)19(28)29)24-21(30)26-11-10-25-15-9-7-6-8-14(15)22-20(25)26/h6-9,12-13,16-17H,5,10-11H2,1-4H3,(H,23,27)(H,24,30)(H,28,29)/t13-,16+,17-/m0/s1
4.3 InChlKey
BSXPESPJBOPAOJ-XKQJLSEDSA-N
4.4 Canonical SMILES
CC[C@H](C)[C@@H](C(=O)N[C@H](C(C)C)C(=O)O)NC(=O)N1CCN2C1=NC3=CC=CC=C32
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
