3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 52 0 1 0 0 0 0 0999 V2000
-0.1653 -0.6239 -0.5421 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2731 1.1219 -2.0586 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3070 0.9290 1.5961 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1362 -1.9989 -0.6378 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9399 -2.0920 1.2963 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8571 2.4271 0.5312 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8419 -0.0613 0.0864 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8438 -2.2658 0.0359 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3372 0.2231 0.0463 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5594 -0.9088 -0.6288 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1190 -1.4111 0.7588 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3516 -2.5452 0.0826 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5850 1.0627 0.8059 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1152 -3.4038 -0.6840 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2793 2.4099 0.1556 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0885 0.7960 0.8086 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2303 0.5481 -1.1060 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3995 1.0528 -0.3806 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3685 0.1396 0.3238 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7272 2.3411 -0.2297 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3217 1.1749 0.9169 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1129 -0.8078 -0.6028 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0859 3.5856 -0.7231 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0728 -1.6929 0.1492 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2014 -0.1195 -0.9511 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4573 -2.2382 1.0642 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9492 0.3811 1.0619 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1532 1.1545 -0.4939 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8396 -0.9689 -1.6896 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8437 -1.3688 1.8202 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1818 -1.6684 0.7103 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7368 -2.6849 -0.9358 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5407 -3.4803 0.6234 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2555 1.1175 1.8520 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0309 -3.2520 -0.6666 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3225 -4.3639 -0.1995 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4304 -3.4777 -1.7303 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2602 2.7468 0.3683 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9431 3.1878 0.5500 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4202 2.3765 -0.9301 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6343 1.6678 1.1869 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4621 0.5840 -0.1989 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3559 -0.0387 1.4633 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8774 -0.3840 1.1524 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6797 -0.2317 -1.3460 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4199 -1.4627 -1.1424 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2951 3.3063 0.7807 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1062 3.4071 -1.1728 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9352 4.2895 0.1025 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7204 4.0695 -1.4726 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7802 -2.5756 -0.1743 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 17 2 0 0 0 0
3 21 2 0 0 0 0
4 24 1 0 0 0 0
4 51 1 0 0 0 0
5 24 2 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
6 47 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 13 1 0 0 0 0
7 25 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 14 1 0 0 0 0
8 26 1 0 0 0 0
9 10 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 29 1 0 0 0 0
11 12 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 15 1 0 0 0 0
13 16 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
14 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
18 20 2 0 0 0 0
19 21 1 0 0 0 0
19 22 1 0 0 0 0
19 44 1 0 0 0 0
20 23 1 0 0 0 0
22 24 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[5-methyl-4-(2-methyl-5-propan-2-ylcyclohexyl)oxycarbonyl-2-oxo-1,3-dihydropyrrol-3-yl]acetic acid
4.2 InChl
InChI=1S/C18H27NO5/c1-9(2)12-6-5-10(3)14(7-12)24-18(23)16-11(4)19-17(22)13(16)8-15(20)21/h9-10,12-14H,5-8H2,1-4H3,(H,19,22)(H,20,21)
4.3 InChlKey
SGYAKRVFPBSDKL-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1CCC(CC1OC(=O)C2=C(NC(=O)C2CC(=O)O)C)C(C)C
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
