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
1.9546 -0.4572 2.3930 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4929 2.8033 2.8027 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4088 -3.3878 -1.0451 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3550 1.6098 -0.4345 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8162 -4.3232 0.8358 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6861 0.5448 -2.4387 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8826 2.6379 -2.0755 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2326 0.9168 1.5904 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1187 0.1935 -1.2051 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2011 0.9310 0.8100 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5143 0.3134 1.2621 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4446 -0.5985 -0.0027 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4332 1.5390 1.2082 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0177 0.1832 1.4511 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3123 -1.6172 0.2191 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8498 2.4608 2.2829 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8560 -1.1963 -0.2269 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8463 -1.2259 0.9335 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3767 2.1272 2.2737 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3719 -2.9259 -0.2910 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8523 0.9928 0.5037 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8891 -2.1461 1.1342 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7413 -0.2205 -0.9355 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6711 -3.8301 -0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7987 -3.4424 0.6348 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7955 -0.2137 -2.3292 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5125 0.6819 -0.2030 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2160 1.6078 0.0359 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6211 0.6955 -2.9906 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3381 1.5911 -0.8645 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3924 1.5980 -2.2581 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7447 0.7274 -1.0877 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8045 1.4294 -1.9034 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4092 2.0775 0.2566 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4146 1.3921 1.6336 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4768 0.1681 2.4476 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0102 3.5145 2.0398 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2506 2.2459 3.2794 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3190 -1.5280 0.7109 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9122 -2.0704 -0.8646 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2603 0.7198 -1.0647 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9572 -0.4253 -1.9990 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5601 -0.0618 3.1880 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7762 -1.8450 1.6867 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6187 -4.8411 -0.4775 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5098 0.3873 1.6102 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2106 -0.9168 -2.9168 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7184 0.4989 0.8471 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2509 -4.3125 -1.3003 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7950 2.5360 -0.3669 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0245 1.8808 0.7229 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6681 0.6968 -4.0756 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9894 2.2475 -0.2945 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5177 -3.8845 1.3471 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0476 2.2947 -2.7727 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9371 0.4290 -1.7653 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1741 -0.1846 -0.6556 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3778 0.9942 -2.9697 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 43 1 0 0 0 0
2 19 2 0 0 0 0
3 20 1 0 0 0 0
3 49 1 0 0 0 0
4 21 2 0 0 0 0
5 25 1 0 0 0 0
5 54 1 0 0 0 0
6 33 1 0 0 0 0
6 58 1 0 0 0 0
7 33 2 0 0 0 0
8 11 1 0 0 0 0
8 14 1 0 0 0 0
8 19 1 0 0 0 0
9 12 1 0 0 0 0
9 41 1 0 0 0 0
9 42 1 0 0 0 0
10 21 1 0 0 0 0
10 28 1 0 0 0 0
10 46 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
12 15 1 0 0 0 0
12 17 1 0 0 0 0
13 16 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 18 1 0 0 0 0
14 21 1 0 0 0 0
14 36 1 0 0 0 0
15 18 2 0 0 0 0
15 20 1 0 0 0 0
16 19 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 23 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 22 1 0 0 0 0
20 24 2 0 0 0 0
22 25 2 0 0 0 0
22 44 1 0 0 0 0
23 26 2 0 0 0 0
23 27 1 0 0 0 0
24 25 1 0 0 0 0
24 45 1 0 0 0 0
26 29 1 0 0 0 0
26 47 1 0 0 0 0
27 30 2 0 0 0 0
27 48 1 0 0 0 0
28 32 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
29 31 2 0 0 0 0
29 52 1 0 0 0 0
30 31 1 0 0 0 0
30 53 1 0 0 0 0
31 55 1 0 0 0 0
32 33 1 0 0 0 0
32 56 1 0 0 0 0
32 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[[(5R,10R,10aS)-10-amino-10-benzyl-7,9,10a-trihydroxy-3-oxo-2,5-dihydro-1H-pyrrolo[1,2-b]isoquinoline-5-carbonyl]amino]propanoic acid
4.2 InChl
InChI=1S/C23H25N3O7/c24-22(12-13-4-2-1-3-5-13)19-15(10-14(27)11-16(19)28)20(21(32)25-9-7-18(30)31)26-17(29)6-8-23(22,26)33/h1-5,10-11,20,27-28,33H,6-9,12,24H2,(H,25,32)(H,30,31)/t20-,22-,23+/m1/s1
4.3 InChlKey
XHJZZGRZEGUFCM-MZYLBHOOSA-N
4.4 Canonical SMILES
C1C[C@@]2([C@](C3=C(C=C(C=C3O)O)[C@@H](N2C1=O)C(=O)NCCC(=O)O)(CC4=CC=CC=C4)N)O
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
