3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 60 0 1 0 0 0 0 0999 V2000
3.9881 -1.4571 -0.3653 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2311 3.9400 -1.1848 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1864 3.8520 -1.3903 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3268 0.6590 1.8488 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4991 1.2228 0.9688 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3422 1.2673 0.5922 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0089 1.1714 0.3669 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1693 -1.0908 0.9095 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1490 0.0283 1.3269 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9489 -1.1834 0.4307 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3298 -0.1984 2.2911 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3532 1.9394 0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3377 -2.9459 -0.6987 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5752 -4.0889 -1.2309 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9165 -2.0286 0.2934 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0006 1.8996 -0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6040 -2.5553 -1.0673 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4332 3.1583 -0.7374 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5437 0.9698 3.2465 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9606 3.1159 -0.8368 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2704 -3.6782 -1.9535 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2478 -5.1631 -0.1667 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2635 0.9636 -0.2702 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4011 0.7107 0.4868 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3309 1.0179 -1.6574 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6243 0.5092 -0.1528 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5542 0.8161 -2.2967 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7007 0.5618 -1.5446 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8350 0.2419 0.6116 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3508 -2.2164 0.4640 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3536 -1.4389 1.6820 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2538 0.1231 1.9579 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2587 -0.3602 1.7291 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1557 -1.1102 2.8764 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3101 1.5408 0.4377 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1985 -4.5881 -1.9867 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9745 -2.0111 0.8226 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3280 -2.9313 -1.7759 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8457 1.8789 2.7179 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3358 0.7262 3.9620 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6320 1.1845 3.8132 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4389 -3.2132 -1.2597 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2149 -4.5501 -2.4044 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4807 -2.9562 -2.7503 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5816 -4.7657 0.6070 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7590 -6.0285 -0.6264 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1628 -5.5112 0.3251 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0949 0.5451 1.1633 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4521 1.1867 -2.2729 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6127 0.8506 -3.3807 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6478 0.4045 -2.0544 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1965 0.4625 2.2326 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4698 -1.9295 -0.1094 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9713 -2.8681 -0.1586 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0213 -2.7727 1.3469 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9081 -0.5439 1.9746 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0434 -1.9782 2.5815 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9992 -2.0771 1.0721 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 17 1 0 0 0 0
2 18 2 0 0 0 0
3 20 2 0 0 0 0
4 24 1 0 0 0 0
4 52 1 0 0 0 0
5 29 2 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
6 35 1 0 0 0 0
7 16 1 0 0 0 0
7 23 1 0 0 0 0
7 48 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 32 1 0 0 0 0
10 15 2 0 0 0 0
11 19 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 16 2 0 0 0 0
12 18 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 17 2 0 0 0 0
14 21 1 0 0 0 0
14 22 1 0 0 0 0
14 36 1 0 0 0 0
15 37 1 0 0 0 0
16 20 1 0 0 0 0
17 38 1 0 0 0 0
18 20 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
23 24 1 0 0 0 0
23 25 2 0 0 0 0
24 26 2 0 0 0 0
25 27 1 0 0 0 0
25 49 1 0 0 0 0
26 28 1 0 0 0 0
26 29 1 0 0 0 0
27 28 2 0 0 0 0
27 50 1 0 0 0 0
28 51 1 0 0 0 0
30 53 1 0 0 0 0
30 54 1 0 0 0 0
30 55 1 0 0 0 0
31 56 1 0 0 0 0
31 57 1 0 0 0 0
31 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[[3,4-dioxo-2-[[(1R)-1-(4-propan-2-ylfuran-2-yl)propyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
4.2 InChl
InChI=1S/C23H27N3O5/c1-6-15(17-10-13(11-31-17)12(2)3)24-18-19(22(29)21(18)28)25-16-9-7-8-14(20(16)27)23(30)26(4)5/h7-12,15,24-25,27H,6H2,1-5H3/t15-/m1/s1
4.3 InChlKey
DGKQQEVYYPCMNE-OAHLLOKOSA-N
4.4 Canonical SMILES
CCC(C1=CC(=CO1)C(C)C)NC2=C(C(=O)C2=O)NC3=CC=CC(=C3O)C(=O)N(C)C
4.5 lsomeric SMILES
CC[C@H](C1=CC(=CO1)C(C)C)NC2=C(C(=O)C2=O)NC3=CC=CC(=C3O)C(=O)N(C)C
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
