3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 56 0 1 0 0 0 0 0999 V2000
-2.6443 -3.4438 2.5257 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.4088 -1.7408 1.3630 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1951 1.8259 0.8047 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1992 -3.0561 -1.9999 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8294 -0.8004 -2.3338 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8104 0.4573 -0.0754 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7680 2.8761 -1.7657 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6588 -0.3259 0.2562 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8403 -0.2319 0.3407 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0352 -1.6385 1.3019 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9071 -1.7131 -0.1072 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5771 -1.4401 0.3951 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7073 -2.4700 0.4443 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2825 -0.1243 0.6957 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9684 -1.7722 -1.6035 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6539 0.6392 0.2980 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1543 2.8860 0.8848 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6942 -1.3380 1.0921 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2933 2.4433 1.8021 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6714 3.1810 -0.5225 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4429 4.1074 1.4629 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7760 -2.0313 1.5659 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2821 -3.2574 -3.4145 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0912 0.1773 0.0654 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2026 -0.5350 0.5522 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3022 1.3162 -0.7082 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4840 -0.0821 0.2473 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5887 1.7610 -1.0076 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6843 1.0589 -0.5278 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1134 3.2715 -2.0319 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8653 -2.0454 0.3050 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1653 -1.4388 -0.6245 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4499 -3.3805 -0.1062 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8934 -2.7667 1.4846 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8435 0.7224 0.1585 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2871 0.1151 1.7652 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8965 3.3071 2.1065 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9960 1.7391 1.3498 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9029 1.9702 2.7107 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1729 4.1560 -0.5483 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8480 3.2088 -1.2457 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4067 2.4649 -0.8976 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1160 4.9659 1.5562 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5956 4.3981 0.8312 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0283 3.8828 2.4524 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4688 -4.3190 -3.5965 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1116 -2.6782 -3.8313 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3377 -2.9797 -3.8921 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4469 1.8724 -1.0884 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3519 -0.6243 0.6178 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7149 1.3388 -0.7158 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0689 4.1760 -2.6473 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6442 3.5362 -1.1111 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6473 2.5133 -2.6148 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 12 1 0 0 0 0
2 18 1 0 0 0 0
3 16 1 0 0 0 0
3 17 1 0 0 0 0
4 15 1 0 0 0 0
4 23 1 0 0 0 0
5 15 2 0 0 0 0
6 16 2 0 0 0 0
7 28 1 0 0 0 0
7 30 1 0 0 0 0
8 11 1 0 0 0 0
8 14 1 0 0 0 0
8 16 1 0 0 0 0
9 18 2 0 0 0 0
9 24 1 0 0 0 0
10 22 2 0 0 0 0
10 25 1 0 0 0 0
11 13 1 0 0 0 0
11 15 1 0 0 0 0
11 31 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
17 19 1 0 0 0 0
17 20 1 0 0 0 0
17 21 1 0 0 0 0
18 22 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
21 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 25 2 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
26 28 2 0 0 0 0
26 49 1 0 0 0 0
27 29 2 0 0 0 0
27 50 1 0 0 0 0
28 29 1 0 0 0 0
29 51 1 0 0 0 0
30 52 1 0 0 0 0
30 53 1 0 0 0 0
30 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-O-tert-butyl 2-O-methyl (2S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxypyrrolidine-1,2-dicarboxylate
4.2 InChl
InChI=1S/C20H24ClN3O6/c1-20(2,3)30-19(26)24-10-12(9-15(24)18(25)28-5)29-17-16(21)22-13-7-6-11(27-4)8-14(13)23-17/h6-8,12,15H,9-10H2,1-5H3/t12-,15+/m1/s1
4.3 InChlKey
ZYJYPPYJVAFFOX-DOMZBBRYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N1CC(CC1C(=O)OC)OC2=NC3=C(C=CC(=C3)OC)N=C2Cl
4.5 lsomeric SMILES
CC(C)(C)OC(=O)N1C[C@@H](C[C@H]1C(=O)OC)OC2=NC3=C(C=CC(=C3)OC)N=C2Cl
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
