3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 61 0 1 0 0 0 0 0999 V2000
0.9354 0.5737 4.8498 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.8065 -3.1847 -0.9398 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2681 -0.4519 -1.3103 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9023 -3.8312 0.1971 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4322 4.4719 -1.3311 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1425 4.2905 -0.7514 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7841 -0.0694 0.9193 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6158 -1.6373 -0.4568 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6076 -0.2044 0.2095 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9303 -0.4181 -0.9374 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9850 -1.7210 -0.9539 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7868 0.8460 -0.8694 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8179 -0.5777 -0.3780 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3962 -0.2853 -0.1987 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1701 0.7594 -0.6230 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5730 -0.0472 1.1845 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6419 -0.3772 -0.7671 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9525 0.0006 1.4285 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2250 2.1084 -1.1286 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9472 1.9255 -0.5701 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5295 -3.0335 -0.4866 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0091 3.2620 -1.0868 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3676 3.1713 -0.8005 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3283 0.1321 2.2547 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4456 0.2243 2.7283 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9970 -0.2310 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1640 0.3545 3.5424 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6584 -0.4986 -1.6450 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5329 0.3995 3.7736 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7616 -0.7453 -3.1486 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2928 0.8414 -1.2752 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3079 -1.6422 -0.8671 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4521 -4.4053 -0.5636 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7088 -0.5785 -2.0024 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9825 -1.7209 -2.0512 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8136 -0.5856 -0.8395 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9624 -0.7024 0.7037 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6386 -1.6367 0.5631 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9159 -0.5526 -1.7992 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1668 2.1915 -1.3658 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0109 1.8513 -0.3548 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4007 0.1010 2.0811 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5081 0.2649 2.9406 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9177 0.5725 4.7764 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2547 0.0494 -3.7081 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8028 -0.7948 -3.4834 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2640 -1.6825 -3.4234 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2766 0.9430 -1.7487 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6693 1.6772 -1.6135 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4637 0.9804 -0.2047 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2997 -1.8693 -1.2759 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4634 -1.4352 0.1947 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7011 -2.5529 -0.9311 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4849 4.3422 -1.5094 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0570 4.0345 -0.5414 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4601 -4.4011 -0.9868 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9052 -5.2628 -0.9670 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5287 -4.4728 0.5258 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
2 21 1 0 0 0 0
2 33 1 0 0 0 0
3 26 1 0 0 0 0
3 28 1 0 0 0 0
4 21 2 0 0 0 0
5 22 1 0 0 0 0
5 54 1 0 0 0 0
6 23 1 0 0 0 0
6 55 1 0 0 0 0
7 26 2 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 38 1 0 0 0 0
9 17 1 0 0 0 0
9 18 1 0 0 0 0
9 26 1 0 0 0 0
10 12 1 0 0 0 0
10 14 1 0 0 0 0
10 34 1 0 0 0 0
11 13 1 0 0 0 0
11 21 1 0 0 0 0
11 35 1 0 0 0 0
12 15 1 0 0 0 0
12 19 2 0 0 0 0
13 15 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 16 1 0 0 0 0
14 17 2 0 0 0 0
15 20 2 0 0 0 0
16 18 2 0 0 0 0
16 24 1 0 0 0 0
17 39 1 0 0 0 0
18 25 1 0 0 0 0
19 22 1 0 0 0 0
19 40 1 0 0 0 0
20 23 1 0 0 0 0
20 41 1 0 0 0 0
22 23 2 0 0 0 0
24 27 2 0 0 0 0
24 42 1 0 0 0 0
25 29 2 0 0 0 0
25 43 1 0 0 0 0
27 29 1 0 0 0 0
28 30 1 0 0 0 0
28 31 1 0 0 0 0
28 32 1 0 0 0 0
29 44 1 0 0 0 0
30 45 1 0 0 0 0
30 46 1 0 0 0 0
30 47 1 0 0 0 0
31 48 1 0 0 0 0
31 49 1 0 0 0 0
31 50 1 0 0 0 0
32 51 1 0 0 0 0
32 52 1 0 0 0 0
32 53 1 0 0 0 0
33 56 1 0 0 0 0
33 57 1 0 0 0 0
33 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (1R,3S)-1-[5-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
4.2 InChl
InChI=1S/C24H25ClN2O6/c1-24(2,3)33-23(31)27-11-16(15-9-13(25)5-6-18(15)27)21-14-10-20(29)19(28)8-12(14)7-17(26-21)22(30)32-4/h5-6,8-11,17,21,26,28-29H,7H2,1-4H3/t17-,21+/m0/s1
4.3 InChlKey
RPJDFROXXPIQAD-LAUBAEHRSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N1C=C(C2=C1C=CC(=C2)Cl)C3C4=CC(=C(C=C4CC(N3)C(=O)OC)O)O
4.5 lsomeric SMILES
CC(C)(C)OC(=O)N1C=C(C2=C1C=CC(=C2)Cl)[C@H]3C4=CC(=C(C=C4C[C@H](N3)C(=O)OC)O)O
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
