3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 69 0 1 0 0 0 0 0999 V2000
-5.1667 -1.4810 -2.6493 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.4917 -1.5321 -1.1765 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5276 0.0442 -2.0304 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2516 -0.2220 1.8754 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8726 0.9622 2.5742 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5786 1.3970 -2.1287 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0373 0.0819 -0.8857 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4482 -0.9617 0.5349 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4352 3.6182 2.3775 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7623 -1.8790 0.7623 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1683 -1.4453 0.6810 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9953 0.2290 -0.7557 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3505 -1.4061 -0.2855 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8391 -2.8085 0.0799 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4668 -2.7312 0.8832 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1398 -0.7788 -0.5624 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4583 -1.7400 0.3270 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2665 -0.6608 -1.0570 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1955 0.1967 -1.0739 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8649 -0.5955 0.8945 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8704 -3.6712 0.8140 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6162 -0.1812 -0.6280 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2476 -0.2981 0.6366 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8552 -1.1655 0.2742 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5352 -0.8717 -0.5831 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8485 1.6281 -0.6644 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7499 0.5608 -1.2457 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1751 0.4047 1.3775 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7998 -0.7651 -1.1274 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8004 1.9749 0.6859 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5793 2.5873 -1.6408 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2832 -0.7492 0.1892 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4572 0.5205 0.8394 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7680 -0.0601 -0.4043 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3922 -2.5054 1.6647 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4832 3.2808 1.0599 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2619 3.8931 -1.2669 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2140 4.2400 0.0834 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9161 1.6673 3.2516 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2943 1.2226 -1.7006 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6202 -3.3345 -0.8619 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9205 -3.7311 0.8967 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2611 -2.4687 1.9287 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1841 0.1201 -2.1710 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1480 -3.2366 1.7797 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4666 -4.6716 1.0042 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7810 -3.7931 0.2190 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9437 -2.6118 1.4367 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0067 1.2392 1.4591 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6124 2.3320 -2.6964 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7876 0.7345 -1.1421 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2619 1.0502 1.3404 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0302 -3.4559 1.2601 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8615 -2.2582 2.5896 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4535 -2.6194 1.9017 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0520 4.6398 -2.0272 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9653 5.2606 0.3615 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2522 2.5354 2.6745 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4950 2.0460 4.1885 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7434 1.0002 3.5157 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2006 4.5591 2.4533 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3222 1.1566 -2.0676 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6181 1.2545 -2.5605 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1924 2.1399 -1.1121 H 0 0 0 0 0 0 0 0 0 0 0 0
1 29 1 0 0 0 0
2 13 1 0 0 0 0
2 25 1 0 0 0 0
3 18 2 0 0 0 0
4 20 2 0 0 0 0
5 28 1 0 0 0 0
5 39 1 0 0 0 0
6 27 2 0 0 0 0
7 34 1 0 0 0 0
7 40 1 0 0 0 0
8 32 2 0 0 0 0
9 36 1 0 0 0 0
9 61 1 0 0 0 0
10 17 1 0 0 0 0
10 24 1 0 0 0 0
10 48 1 0 0 0 0
11 24 1 0 0 0 0
11 32 1 0 0 0 0
11 35 1 0 0 0 0
12 27 1 0 0 0 0
12 32 1 0 0 0 0
12 51 1 0 0 0 0
13 14 1 0 0 0 0
13 18 1 0 0 0 0
13 20 1 0 0 0 0
14 15 1 0 0 0 0
14 21 1 0 0 0 0
14 41 1 0 0 0 0
15 17 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
16 19 1 0 0 0 0
19 22 1 0 0 0 0
19 26 1 0 0 0 0
19 44 1 0 0 0 0
20 23 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
22 24 2 0 0 0 0
22 27 1 0 0 0 0
23 25 2 0 0 0 0
23 28 1 0 0 0 0
25 29 1 0 0 0 0
26 30 2 0 0 0 0
26 31 1 0 0 0 0
28 33 2 0 0 0 0
29 34 2 0 0 0 0
30 36 1 0 0 0 0
30 49 1 0 0 0 0
31 37 2 0 0 0 0
31 50 1 0 0 0 0
33 34 1 0 0 0 0
33 52 1 0 0 0 0
35 53 1 0 0 0 0
35 54 1 0 0 0 0
35 55 1 0 0 0 0
36 38 2 0 0 0 0
37 38 1 0 0 0 0
37 56 1 0 0 0 0
38 57 1 0 0 0 0
39 58 1 0 0 0 0
39 59 1 0 0 0 0
39 60 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
4. 国际命名与标识
4.1 IUPAC Name
(2S,8'R)-7-chloro-5'-(3-hydroxyphenyl)-4,6-dimethoxy-1',8'-dimethylspiro[1-benzofuran-2,7'-5,8,9,10-tetrahydropyrimido[4,5-b]quinoline]-2',3,4',6'-tetrone
4.2 InChl
InChI=1S/C28H24ClN3O8/c1-11-8-14-18(23(34)28(11)24(35)19-15(38-3)10-16(39-4)21(29)22(19)40-28)17(12-6-5-7-13(33)9-12)20-25(30-14)32(2)27(37)31-26(20)36/h5-7,9-11,17,30,33H,8H2,1-4H3,(H,31,36,37)/t11-,17?,28+/m1/s1
4.3 InChlKey
PNUSLWCVNMQBGJ-LBDKEPQYSA-N
4.4 Canonical SMILES
C[C@@H]1CC2=C(C(C3=C(N2)N(C(=O)NC3=O)C)C4=CC(=CC=C4)O)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
