3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 44 0 1 0 0 0 0 0999 V2000
-4.6387 -1.2303 -0.6664 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.4049 2.9561 -1.1592 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5733 -0.8690 -0.6669 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5095 -1.3970 1.5805 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0977 1.5515 -0.2066 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3492 -0.2266 -0.3063 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0767 0.8324 -0.2260 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9361 1.9777 0.3193 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1032 0.3752 -0.2600 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7520 -0.0245 0.7298 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0654 0.7273 1.0413 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0659 -1.4304 0.2109 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2766 -0.0706 0.5636 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9986 -2.0623 -0.6671 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6812 -2.2354 0.0894 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7647 2.0314 -0.4435 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4030 -2.8311 -0.8141 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7430 -2.9850 -0.0948 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3059 -1.6725 0.4057 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2086 2.5740 0.3914 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6200 1.9838 0.3581 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3071 1.4587 -0.0645 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4405 0.5666 -0.1147 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1096 -0.0715 1.6166 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1590 0.9749 2.1039 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2693 -2.0877 1.0654 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0703 0.5540 0.1435 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6941 -0.6564 1.3888 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8276 -1.4662 -1.5725 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3395 -3.0492 -1.0070 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1644 0.6373 -0.6263 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6107 2.7349 0.3676 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3385 -1.2709 0.4761 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8369 -2.8907 0.9551 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5297 -2.1952 -1.6986 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0796 -3.8156 -1.1728 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6287 -3.6529 0.7671 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4849 -3.4469 -0.7560 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1183 3.4254 -0.2894 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9313 2.8844 1.4031 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0759 1.9877 1.3524 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2618 2.5291 -0.3400 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 13 1 0 0 0 0
2 16 2 0 0 0 0
3 9 1 0 0 0 0
3 19 1 0 0 0 0
4 19 2 0 0 0 0
5 22 2 0 0 0 0
6 23 2 0 0 0 0
7 10 1 0 0 0 0
7 16 1 0 0 0 0
7 31 1 0 0 0 0
8 11 1 0 0 0 0
8 16 1 0 0 0 0
8 32 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 24 1 0 0 0 0
11 13 1 0 0 0 0
11 25 1 0 0 0 0
12 14 1 0 0 0 0
12 26 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
14 15 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
15 17 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
17 18 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
18 19 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
21 23 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2,5-dioxopyrrolidin-1-yl) 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
4.2 InChl
InChI=1S/C14H19N3O5S/c18-10-5-6-11(19)17(10)22-12(20)4-2-1-3-9-13-8(7-23-9)15-14(21)16-13/h8-9,13H,1-7H2,(H2,15,16,21)/t8-,9-,13-/m0/s1
4.3 InChlKey
YMXHPSHLTSZXKH-RVBZMBCESA-N
4.4 Canonical SMILES
C1CC(=O)N(C1=O)OC(=O)CCCCC2C3C(CS2)NC(=O)N3
4.5 lsomeric SMILES
C1CC(=O)N(C1=O)OC(=O)CCCC[C@H]2[C@@H]3[C@H](CS2)NC(=O)N3
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
