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
5.2363 -1.3979 0.3332 S 0 0 0 0 0 0 0 0 0 0 0 0
4.6396 1.7135 0.6172 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3810 -0.7635 -0.3020 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9355 -2.7995 0.0862 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9212 1.3688 -0.1471 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8539 -0.4657 0.0754 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3755 -0.5409 -0.3704 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5068 -0.1274 -0.4516 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6873 0.0618 -0.4179 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5311 -1.0721 0.1802 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2127 1.2840 0.3479 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0656 -2.2359 -0.6450 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5391 -2.0029 -0.5644 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7245 0.9465 0.3646 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9956 2.6124 -0.3575 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8123 0.1557 -0.3089 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7136 3.7439 0.3799 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4693 2.5410 -1.8103 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4224 -1.1949 2.0902 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0483 -0.6432 -0.4408 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1166 -0.0641 -0.9823 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4169 -0.7853 -1.1717 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2198 -0.0858 0.9891 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7829 -0.8053 -0.7197 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3272 0.6432 1.7518 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9413 -0.1000 -0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6899 0.0136 1.4864 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9222 0.1442 -1.4872 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2906 -1.2353 1.2420 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8429 1.3012 1.3795 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3455 -3.2117 -0.2401 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4210 -2.1746 -1.6801 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0242 -2.3246 -1.4746 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1036 -2.5120 0.3021 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9298 2.8569 -0.3585 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7754 3.8205 0.1306 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2697 4.7039 0.0896 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6028 3.6553 1.4656 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4795 2.1367 -1.9225 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4817 3.5480 -2.2453 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7829 1.9611 -2.4347 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2765 -1.7988 2.4060 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6144 -0.1466 2.3218 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5198 -1.5510 2.5899 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0650 -1.6736 -0.1091 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0821 0.9660 -1.3298 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6344 -0.7803 -2.2473 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3299 -1.8386 -0.8725 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1021 -1.0998 1.3943 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2930 0.4595 1.1991 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9875 -0.8000 -1.7972 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7429 -1.8552 -0.4005 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3474 1.6986 1.4516 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1138 0.6207 2.8265 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8728 -0.6492 -0.1906 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0752 0.9028 -0.4379 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7269 -0.9842 1.9405 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4787 0.6112 1.9562 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0 0 0 0
1 4 2 0 0 0 0
1 6 1 0 0 0 0
1 19 1 0 0 0 0
2 14 2 0 0 0 0
5 16 2 0 0 0 0
6 10 1 0 0 0 0
6 14 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
7 16 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 28 1 0 0 0 0
10 12 1 0 0 0 0
10 29 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
11 30 1 0 0 0 0
12 13 1 0 0 0 0
12 31 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
15 17 1 0 0 0 0
15 18 1 0 0 0 0
15 35 1 0 0 0 0
16 20 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 21 2 0 0 0 0
20 45 1 0 0 0 0
21 22 1 0 0 0 0
21 46 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
23 25 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
24 26 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
25 27 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
26 27 1 0 0 0 0
26 55 1 0 0 0 0
26 56 1 0 0 0 0
27 57 1 0 0 0 0
27 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3aR,6S,6aS)-4-methylsulfonyl-1-[(E)-4-piperidin-1-ylbut-2-enoyl]-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
4.2 InChl
InChI=1S/C19H31N3O4S/c1-14(2)17-18-15(22(19(17)24)27(3,25)26)9-13-21(18)16(23)8-7-12-20-10-5-4-6-11-20/h7-8,14-15,17-18H,4-6,9-13H2,1-3H3/b8-7+/t15-,17+,18-/m1/s1
4.3 InChlKey
NDNKNUMSTIMSHQ-URZKGLGPSA-N
4.4 Canonical SMILES
CC(C)C1C2C(CCN2C(=O)C=CCN3CCCCC3)N(C1=O)S(=O)(=O)C
4.5 lsomeric SMILES
CC(C)[C@H]1[C@H]2[C@@H](CCN2C(=O)/C=C/CN3CCCCC3)N(C1=O)S(=O)(=O)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
