3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
79 85 0 1 0 0 0 0 0999 V2000
5.6323 -2.3085 2.3726 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.0020 -2.2638 0.8213 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8915 -1.0393 1.8886 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7168 -0.4507 -1.9404 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2432 1.0541 -2.2846 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2673 -0.3856 2.2131 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5063 0.6276 3.1635 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9140 -2.4186 -1.0068 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4000 -0.2730 1.0371 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0581 6.6454 -0.7589 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1662 -2.7070 -1.3038 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6031 -2.5798 -1.1661 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6268 -1.3296 0.5786 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3512 2.6237 1.9785 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8739 -2.0503 -0.0706 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5039 -3.3834 -0.7403 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2106 -3.2527 -1.5562 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6738 -1.7393 0.2547 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8840 -2.5163 -0.8260 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8304 -1.0339 0.9455 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7114 -1.5749 0.7956 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3403 -0.9712 -1.0359 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6239 -3.9759 -1.6016 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1995 -1.4639 0.4050 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3303 -2.2470 -0.6910 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6873 -0.6251 -0.6706 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6681 0.4582 0.8226 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9977 -1.4146 0.4155 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4009 -1.0027 1.1569 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5670 0.2862 -1.2170 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5022 1.2368 2.0918 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6688 1.0838 -0.3603 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2374 -1.3241 1.0169 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7942 -2.1304 -0.5700 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5097 2.5289 -0.4554 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8239 0.3881 -0.6194 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1572 -0.4113 0.4898 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7047 -3.4328 -2.3534 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3520 3.2896 0.7112 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8450 -0.8568 1.2303 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1867 3.4184 3.1935 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5146 3.1510 -1.7121 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2005 4.6809 0.5917 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3631 4.5317 -1.8142 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2063 5.2954 -0.6630 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2372 1.9637 -2.7638 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5433 0.6909 2.0770 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0731 7.2082 -2.0698 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3203 -4.1146 0.0617 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1369 -4.2630 -1.8106 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4024 -2.7408 -2.5076 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8015 -1.3651 1.9916 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5327 -4.1382 -1.0136 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3200 -4.9460 -2.0098 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8734 -3.3248 -2.4456 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2663 -3.2931 -2.1229 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7875 0.5343 -1.2890 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5911 1.0713 -0.9712 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2253 -4.3954 -2.1487 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2166 -2.9356 -3.1978 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7448 -3.6255 -2.6297 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6358 -0.1361 2.0245 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3674 -1.7207 1.6536 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4964 -0.3906 0.4843 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0074 4.1381 3.2724 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2218 3.9340 3.1640 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2042 2.7897 4.0883 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6362 2.5658 -2.6209 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0753 5.3147 1.4654 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3768 4.9422 -2.8178 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8049 2.4942 -3.6183 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1229 1.4325 -3.1280 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4871 2.7169 -2.0091 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8496 0.4912 2.8996 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3765 1.6993 1.6852 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5655 0.6311 2.4608 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9430 8.2897 -1.9586 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0380 7.0519 -2.5641 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2337 6.8461 -2.6732 H 0 0 0 0 0 0 0 0 0 0 0 0
1 33 1 0 0 0 0
2 15 1 0 0 0 0
2 28 1 0 0 0 0
3 21 2 0 0 0 0
4 22 2 0 0 0 0
5 30 1 0 0 0 0
5 46 1 0 0 0 0
6 29 2 0 0 0 0
7 31 2 0 0 0 0
8 34 2 0 0 0 0
9 37 1 0 0 0 0
9 47 1 0 0 0 0
10 45 1 0 0 0 0
10 48 1 0 0 0 0
11 19 1 0 0 0 0
11 25 1 0 0 0 0
11 56 1 0 0 0 0
12 25 1 0 0 0 0
12 34 1 0 0 0 0
12 38 1 0 0 0 0
13 29 1 0 0 0 0
13 34 1 0 0 0 0
13 40 1 0 0 0 0
14 31 1 0 0 0 0
14 39 1 0 0 0 0
14 41 1 0 0 0 0
15 16 1 0 0 0 0
15 21 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 49 1 0 0 0 0
17 19 1 0 0 0 0
17 50 1 0 0 0 0
17 51 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
20 24 1 0 0 0 0
20 27 1 0 0 0 0
20 52 1 0 0 0 0
22 26 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
24 25 2 0 0 0 0
24 29 1 0 0 0 0
26 28 2 0 0 0 0
26 30 1 0 0 0 0
27 31 1 0 0 0 0
27 32 2 0 0 0 0
28 33 1 0 0 0 0
30 36 2 0 0 0 0
32 35 1 0 0 0 0
32 57 1 0 0 0 0
33 37 2 0 0 0 0
35 39 2 0 0 0 0
35 42 1 0 0 0 0
36 37 1 0 0 0 0
36 58 1 0 0 0 0
38 59 1 0 0 0 0
38 60 1 0 0 0 0
38 61 1 0 0 0 0
39 43 1 0 0 0 0
40 62 1 0 0 0 0
40 63 1 0 0 0 0
40 64 1 0 0 0 0
41 65 1 0 0 0 0
41 66 1 0 0 0 0
41 67 1 0 0 0 0
42 44 2 0 0 0 0
42 68 1 0 0 0 0
43 45 2 0 0 0 0
43 69 1 0 0 0 0
44 45 1 0 0 0 0
44 70 1 0 0 0 0
46 71 1 0 0 0 0
46 72 1 0 0 0 0
46 73 1 0 0 0 0
47 74 1 0 0 0 0
47 75 1 0 0 0 0
47 76 1 0 0 0 0
48 77 1 0 0 0 0
48 78 1 0 0 0 0
48 79 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,8'R)-7-chloro-4,6-dimethoxy-5'-(7-methoxy-1-methyl-2-oxoquinolin-3-yl)-1',3',8'-trimethylspiro[1-benzofuran-2,7'-5,8,9,10-tetrahydropyrimido[4,5-b]quinoline]-2',3,4',6'-tetrone
4.2 InChl
InChI=1S/C34H31ClN4O9/c1-14-10-18-23(28(40)34(14)29(41)24-20(46-6)13-21(47-7)26(35)27(24)48-34)22(25-30(36-18)38(3)33(44)39(4)32(25)43)17-11-15-8-9-16(45-5)12-19(15)37(2)31(17)42/h8-9,11-14,22,36H,10H2,1-7H3/t14-,22?,34+/m1/s1
4.3 InChlKey
PGDNELYMFCEVCL-KYJHRRJGSA-N
4.4 Canonical SMILES
C[C@@H]1CC2=C(C(C3=C(N2)N(C(=O)N(C3=O)C)C)C4=CC5=C(C=C(C=C5)OC)N(C4=O)C)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
