3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 54 0 1 0 0 0 0 0999 V2000
-1.3642 -0.1312 2.1915 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0748 -2.6359 -0.5615 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7944 2.2114 0.2785 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7282 -3.2356 -1.7718 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0075 -1.1056 0.8516 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9133 -2.9524 0.2508 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2421 -2.0045 0.1280 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7608 2.5272 1.2739 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9742 -2.2672 1.1022 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3113 -1.9117 0.3734 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7782 -1.0278 1.4683 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1325 -3.1557 0.0473 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1179 -2.2622 0.1042 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0488 -0.1048 0.9710 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4651 -0.2235 -1.0716 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4378 -2.8220 -0.6524 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5379 -1.5478 -0.3155 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9163 0.9040 -0.2322 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6071 1.4565 -0.3072 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9677 0.9237 -0.1199 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5358 2.4727 0.6481 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6017 1.5829 0.7488 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4724 1.1886 -1.0984 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3818 3.2376 0.8523 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0325 0.8467 -1.4918 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3111 1.9457 -0.9051 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2688 2.9540 0.0558 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8896 2.1722 -1.9669 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7479 2.9647 -0.8514 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8047 -2.8720 1.9982 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0845 -1.3763 -0.5571 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8872 -1.2161 0.9939 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5701 -3.8312 -0.6070 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3705 -3.7101 0.9631 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7421 -3.8616 -0.1669 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9619 0.3800 1.9497 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0238 -0.6017 0.9154 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4717 0.0503 -1.4117 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8543 -0.3435 -1.9744 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9871 -2.3134 -0.9576 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1651 -1.4511 0.5777 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9443 -1.7403 1.0619 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6114 1.4797 1.1212 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0034 3.1712 2.0139 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4873 0.4074 -1.8528 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3477 4.0225 1.6004 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1662 -0.0497 -2.0800 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5667 1.7420 -1.5121 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6435 3.5294 0.1900 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8891 2.5080 -2.9937 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6109 4.0254 -0.7004 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 13 2 0 0 0 0
3 20 1 0 0 0 0
3 29 1 0 0 0 0
4 16 2 0 0 0 0
5 11 1 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
6 9 1 0 0 0 0
6 13 1 0 0 0 0
6 35 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
7 42 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
8 44 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 30 1 0 0 0 0
10 12 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
12 16 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
14 20 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 19 1 0 0 0 0
18 22 2 0 0 0 0
19 21 1 0 0 0 0
19 23 2 0 0 0 0
20 25 2 0 0 0 0
21 24 2 0 0 0 0
22 43 1 0 0 0 0
23 26 1 0 0 0 0
23 45 1 0 0 0 0
24 27 1 0 0 0 0
24 46 1 0 0 0 0
25 28 1 0 0 0 0
25 47 1 0 0 0 0
26 27 2 0 0 0 0
26 48 1 0 0 0 0
27 49 1 0 0 0 0
28 29 2 0 0 0 0
28 50 1 0 0 0 0
29 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[(4S)-1-(furan-2-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-[2-(1H-indol-3-yl)ethyl]propanamide
4.2 InChl
InChI=1S/C21H22N4O4/c26-19(22-10-9-14-12-23-17-6-2-1-5-16(14)17)8-7-18-20(27)25(21(28)24-18)13-15-4-3-11-29-15/h1-6,11-12,18,23H,7-10,13H2,(H,22,26)(H,24,28)/t18-/m0/s1
4.3 InChlKey
LCRGHJBPXBAIHJ-SFHVURJKSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C(=CN2)CCNC(=O)CC[C@H]3C(=O)N(C(=O)N3)CC4=CC=CO4
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
