3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 63 0 1 0 0 0 0 0999 V2000
-4.9127 0.8070 2.4683 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.7356 -2.0098 -2.7473 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.2824 1.5097 1.0838 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0085 0.5420 2.0774 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5846 0.4279 -1.8342 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0454 3.1659 -0.6669 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7518 -1.4593 -2.5440 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1718 -3.7510 1.8748 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2015 -1.2976 0.7475 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6091 -4.1105 -0.4678 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7498 3.1702 -0.7231 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1079 1.6548 0.2400 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9828 3.1217 -0.2008 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3343 3.3632 -0.9509 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4431 1.7705 0.6628 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5225 2.7271 -0.2788 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0983 1.2729 1.0933 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6724 1.1543 1.2884 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3247 0.6723 -0.9012 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1709 3.6237 -1.0273 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9066 2.0549 1.1271 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5868 0.0233 -0.6710 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0782 0.5596 0.4995 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9303 -0.2582 0.7773 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9693 2.8160 -0.1823 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2521 -0.9436 -1.3958 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2917 0.1401 1.0078 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9111 -1.3324 1.6701 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1855 -0.4678 -0.5894 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4796 -1.3770 -0.8938 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9962 -0.8392 0.2996 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1502 -2.5923 1.1611 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4244 -1.7541 -1.0789 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4000 -2.7976 -0.1765 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4631 -4.7087 0.8365 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5312 -2.4567 -3.2091 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1791 -2.4211 1.6240 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9661 3.7388 0.7106 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4937 4.4473 -1.0241 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2676 2.9870 -1.9796 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4985 1.0902 2.3721 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2670 3.0779 -1.9714 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1101 3.5204 -0.4748 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0477 4.6851 -1.2688 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8347 1.4836 1.2487 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8940 2.8211 1.9143 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7550 3.7917 -1.5273 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7160 -1.1912 2.7276 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1968 0.3675 -1.2838 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0854 -2.1318 -1.3862 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3939 -5.2290 1.0900 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6494 -5.4419 0.7971 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9782 -2.7544 -4.1059 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4943 -2.0554 -3.5421 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6477 -3.3522 -2.5895 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2030 -2.6197 1.9522 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5624 -2.2221 2.5060 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8038 -3.3049 1.0985 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
2 33 1 0 0 0 0
3 12 1 0 0 0 0
3 23 1 0 0 0 0
4 17 2 0 0 0 0
5 19 2 0 0 0 0
6 25 2 0 0 0 0
7 26 1 0 0 0 0
7 36 1 0 0 0 0
8 32 1 0 0 0 0
8 35 1 0 0 0 0
9 31 1 0 0 0 0
9 37 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 16 1 0 0 0 0
11 25 1 0 0 0 0
11 47 1 0 0 0 0
12 13 1 0 0 0 0
12 17 1 0 0 0 0
12 19 1 0 0 0 0
13 14 1 0 0 0 0
13 20 1 0 0 0 0
13 38 1 0 0 0 0
14 16 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
18 21 1 0 0 0 0
18 24 1 0 0 0 0
18 41 1 0 0 0 0
19 22 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
21 25 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
22 23 2 0 0 0 0
22 26 1 0 0 0 0
23 27 1 0 0 0 0
24 28 2 0 0 0 0
24 29 1 0 0 0 0
26 30 2 0 0 0 0
27 31 2 0 0 0 0
28 32 1 0 0 0 0
28 48 1 0 0 0 0
29 33 2 0 0 0 0
29 49 1 0 0 0 0
30 31 1 0 0 0 0
30 50 1 0 0 0 0
32 34 2 0 0 0 0
33 34 1 0 0 0 0
35 51 1 0 0 0 0
35 52 1 0 0 0 0
36 53 1 0 0 0 0
36 54 1 0 0 0 0
36 55 1 0 0 0 0
37 56 1 0 0 0 0
37 57 1 0 0 0 0
37 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,7'R)-7-chloro-4'-(7-chloro-1,3-benzodioxol-5-yl)-4,6-dimethoxy-7'-methylspiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione
4.2 InChl
InChI=1S/C26H21Cl2NO8/c1-10-4-14-19(12(7-18(30)29-14)11-5-13(27)22-17(6-11)35-9-36-22)24(31)26(10)25(32)20-15(33-2)8-16(34-3)21(28)23(20)37-26/h5-6,8,10,12H,4,7,9H2,1-3H3,(H,29,30)/t10-,12?,26+/m1/s1
4.3 InChlKey
ONAPNIAVKGNUOI-RVUKPFSISA-N
4.4 Canonical SMILES
C[C@@H]1CC2=C(C(CC(=O)N2)C3=CC4=C(C(=C3)Cl)OCO4)C(=O)[C@]15C(=O)C6=C(O5)C(=C(C=C6OC)OC)Cl
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
