3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 54 0 1 0 0 0 0 0999 V2000
-5.4282 -3.0599 2.1328 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.8302 -0.8537 0.5291 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8773 1.0852 0.8470 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1957 -3.2764 -2.2999 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5932 -1.1101 -2.6742 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9943 -0.7612 0.0724 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5353 2.7698 -1.1961 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6829 -0.6756 0.0155 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3679 1.1202 -0.5297 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3453 -0.9150 -0.2543 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4570 -2.0373 -0.4459 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9875 -2.2995 -0.1487 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4264 0.0191 0.2734 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7442 -2.0572 -1.9167 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9422 -0.1661 0.2944 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1327 1.6948 1.1679 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8090 0.0197 0.1203 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1521 -0.2574 0.3833 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8537 0.8154 2.1885 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8378 3.0718 1.7586 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9522 1.8243 -0.1152 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1087 0.6780 -0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5693 -1.4139 1.0628 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6727 1.8239 -0.7371 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3117 1.9933 -0.9410 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4697 0.4335 0.1843 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9251 -1.6406 1.2991 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8731 -0.7190 0.8609 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9693 3.8940 -1.8695 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1405 -0.7188 -1.3165 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1350 -2.7198 0.0772 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5210 -3.0191 -0.8295 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8679 -2.6903 0.8699 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4312 0.9894 -0.2331 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3384 0.1967 1.3513 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6731 1.3708 2.6603 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3110 -0.0856 1.7722 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1682 0.4923 2.9806 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7548 3.6038 2.0318 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2786 3.6883 1.0454 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2085 2.9843 2.6518 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7759 2.5341 0.0281 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3329 2.1926 -0.9414 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4218 0.8968 -0.4520 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3884 -3.3102 -3.2612 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8391 -2.1422 1.4103 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8685 2.8409 -1.4499 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2342 1.1336 -0.1451 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9329 -0.8840 1.0386 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8002 4.5430 -2.1654 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4556 3.5966 -2.7901 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3283 4.4824 -1.2042 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
2 10 1 0 0 0 0
2 17 1 0 0 0 0
3 15 1 0 0 0 0
3 16 1 0 0 0 0
4 14 1 0 0 0 0
4 45 1 0 0 0 0
5 14 2 0 0 0 0
6 15 2 0 0 0 0
7 24 1 0 0 0 0
7 29 1 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
8 15 1 0 0 0 0
9 17 2 0 0 0 0
9 25 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 30 1 0 0 0 0
11 12 1 0 0 0 0
11 14 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 34 1 0 0 0 0
13 35 1 0 0 0 0
16 19 1 0 0 0 0
16 20 1 0 0 0 0
16 21 1 0 0 0 0
17 18 1 0 0 0 0
18 22 2 0 0 0 0
18 23 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
20 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 24 1 0 0 0 0
22 26 1 0 0 0 0
23 27 2 0 0 0 0
23 46 1 0 0 0 0
24 25 2 0 0 0 0
25 47 1 0 0 0 0
26 28 2 0 0 0 0
26 48 1 0 0 0 0
27 28 1 0 0 0 0
28 49 1 0 0 0 0
29 50 1 0 0 0 0
29 51 1 0 0 0 0
29 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
4.2 InChl
InChI=1S/C20H23ClN2O6/c1-20(2,3)29-19(26)23-10-12(8-15(23)18(24)25)28-17-14-7-11(21)5-6-13(14)16(27-4)9-22-17/h5-7,9,12,15H,8,10H2,1-4H3,(H,24,25)/t12-,15+/m1/s1
4.3 InChlKey
CAEYUPOMJGVDFL-DOMZBBRYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N1CC(CC1C(=O)O)OC2=NC=C(C3=C2C=C(C=C3)Cl)OC
4.5 lsomeric SMILES
CC(C)(C)OC(=O)N1C[C@@H](C[C@H]1C(=O)O)OC2=NC=C(C3=C2C=C(C=C3)Cl)OC
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
