3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
70 76 0 1 0 0 0 0 0999 V2000
6.1588 2.2790 -1.0965 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.3351 2.1494 0.0591 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2693 2.1734 -1.6128 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2763 -0.3816 1.4461 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8879 -0.1876 -0.8645 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3805 -2.4393 1.1278 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9613 2.7353 -2.5253 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2589 -0.5128 -0.8732 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5528 3.5295 1.1930 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2099 -6.0336 2.3132 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0388 -7.3062 0.4377 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9783 2.6816 1.7814 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3103 3.1066 1.4530 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2745 3.0974 -0.6724 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0465 1.8199 0.6446 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8022 2.7213 1.8651 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3839 2.5310 2.4210 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4220 2.2864 0.0423 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6797 2.4820 1.3530 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9909 2.1128 -0.4162 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5513 2.2395 -0.9906 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1319 0.3352 0.9645 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8415 2.5513 2.9776 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9104 2.6175 -0.3900 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4351 -0.1142 0.5564 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0708 0.9938 0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0701 2.7979 0.9409 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6069 0.8712 -1.6686 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0223 -1.3609 0.6180 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0751 2.8138 -1.3051 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3583 0.8985 -0.4509 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4293 0.4573 -2.9683 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3233 -1.4719 0.1262 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9871 -0.3503 -0.4046 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4579 3.2611 0.6970 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8901 -1.2896 -1.6595 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6134 -0.9459 -2.9625 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1700 -2.5297 -0.9925 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0910 -3.6802 1.1392 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1956 -3.7212 -1.7175 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4157 -2.5433 0.3805 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4000 -0.8640 -2.2471 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4674 -4.9261 -1.0695 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6875 -3.7483 1.0285 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7133 -4.9396 0.3035 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9937 -6.1965 0.9790 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8899 3.7649 1.5261 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1710 3.3602 3.1088 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3233 1.6105 3.0152 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3190 2.9923 -1.7574 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8259 1.5394 3.3952 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6434 3.2514 3.7966 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8524 2.7545 2.6102 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1386 2.8296 2.7707 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3743 3.2260 2.4596 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1967 1.0869 -3.8151 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8777 -2.4055 0.1283 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0914 3.2191 -1.2643 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5485 -1.6098 -3.8129 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3263 -4.0157 0.1236 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4257 -4.4295 1.5804 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9816 -3.6254 1.7742 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0080 -3.7435 -2.7878 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4035 -1.6361 0.9795 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4664 -0.8832 -2.4878 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9093 -0.1310 -2.8949 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9836 -1.8599 -2.4289 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4825 -5.8436 -1.6519 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8725 -3.7138 2.0985 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3978 -6.8869 2.7593 H 0 0 0 0 0 0 0 0 0 0 0 0
1 31 1 0 0 0 0
2 15 1 0 0 0 0
2 26 1 0 0 0 0
3 20 2 0 0 0 0
4 22 2 0 0 0 0
5 28 1 0 0 0 0
5 36 1 0 0 0 0
6 29 1 0 0 0 0
6 39 1 0 0 0 0
7 30 2 0 0 0 0
8 34 1 0 0 0 0
8 42 1 0 0 0 0
9 35 2 0 0 0 0
10 46 1 0 0 0 0
10 70 1 0 0 0 0
11 46 2 0 0 0 0
12 19 1 0 0 0 0
12 27 1 0 0 0 0
12 54 1 0 0 0 0
13 27 1 0 0 0 0
13 35 1 0 0 0 0
13 55 1 0 0 0 0
14 30 1 0 0 0 0
14 35 1 0 0 0 0
14 58 1 0 0 0 0
15 16 1 0 0 0 0
15 20 1 0 0 0 0
15 22 1 0 0 0 0
16 17 1 0 0 0 0
16 23 1 0 0 0 0
16 47 1 0 0 0 0
17 19 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
18 21 1 0 0 0 0
21 24 1 0 0 0 0
21 28 1 0 0 0 0
21 50 1 0 0 0 0
22 25 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
24 27 2 0 0 0 0
24 30 1 0 0 0 0
25 26 2 0 0 0 0
25 29 1 0 0 0 0
26 31 1 0 0 0 0
28 32 2 0 0 0 0
29 33 2 0 0 0 0
31 34 2 0 0 0 0
32 37 1 0 0 0 0
32 56 1 0 0 0 0
33 34 1 0 0 0 0
33 57 1 0 0 0 0
36 37 2 0 0 0 0
36 38 1 0 0 0 0
37 59 1 0 0 0 0
38 40 2 0 0 0 0
38 41 1 0 0 0 0
39 60 1 0 0 0 0
39 61 1 0 0 0 0
39 62 1 0 0 0 0
40 43 1 0 0 0 0
40 63 1 0 0 0 0
41 44 2 0 0 0 0
41 64 1 0 0 0 0
42 65 1 0 0 0 0
42 66 1 0 0 0 0
42 67 1 0 0 0 0
43 45 2 0 0 0 0
43 68 1 0 0 0 0
44 45 1 0 0 0 0
44 69 1 0 0 0 0
45 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[5-[(2S,8'R)-7-chloro-4,6-dimethoxy-8'-methyl-2',3,4',6'-tetraoxospiro[1-benzofuran-2,7'-5,8,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline]-5'-yl]furan-2-yl]benzoic acid
4.2 InChl
InChI=1S/C32H24ClN3O10/c1-12-10-15-20(26(37)32(12)27(38)22-18(43-2)11-19(44-3)24(33)25(22)46-32)21(23-28(34-15)35-31(42)36-29(23)39)17-9-8-16(45-17)13-4-6-14(7-5-13)30(40)41/h4-9,11-12,21H,10H2,1-3H3,(H,40,41)(H3,34,35,36,39,42)/t12-,21?,32+/m1/s1
4.3 InChlKey
FABPGBHWKDJFIK-IYCZIWOQSA-N
4.4 Canonical SMILES
C[C@@H]1CC2=C(C(C3=C(N2)NC(=O)NC3=O)C4=CC=C(O4)C5=CC=C(C=C5)C(=O)O)C(=O)[C@]16C(=O)C7=C(O6)C(=C(C=C7OC)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
