3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 62 0 1 0 0 0 0 0999 V2000
5.9849 2.5572 1.5506 S 0 0 0 0 0 0 0 0 0 0 0 0
1.7480 0.0810 0.6056 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5845 -4.1359 0.1362 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9901 -0.8838 -0.4417 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1590 1.7573 0.0187 N 0 0 1 0 0 0 0 0 0 0 0 0
-1.7437 -1.1152 -0.2173 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2951 0.3723 -0.4880 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9235 -0.2236 -0.9143 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9954 -0.5292 0.5485 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2563 0.6976 -1.9469 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5357 2.6374 -0.9854 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1680 2.1300 -1.4357 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4614 2.3237 0.4118 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3455 0.0400 0.9667 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1719 1.4692 1.4588 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9681 -0.4956 0.2565 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8225 -1.3695 0.8845 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4612 -1.9961 0.4087 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6188 -1.2555 0.3049 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5270 -3.3480 0.0556 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8084 -1.8330 -0.1352 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7344 -3.9250 -0.3886 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9003 -3.1624 -0.4890 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8253 -0.7891 -0.1283 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0776 0.3976 0.3533 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6136 1.6074 0.5210 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0185 1.9744 0.2626 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7169 1.9191 -0.9235 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0631 2.3608 -0.7729 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3424 2.7369 0.5226 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9329 0.3934 -1.3850 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1254 -1.1833 -1.4120 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3893 -0.6311 1.4555 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1353 -1.5355 0.1368 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8612 0.6901 -2.8637 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2636 0.3431 -2.2435 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4020 3.6409 -0.5628 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1869 2.7417 -1.8637 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4514 2.1983 -0.6090 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7851 2.7777 -2.2332 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1144 2.4358 -0.4642 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3133 3.3248 0.8351 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7864 -0.5785 1.7561 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0365 0.0200 0.1153 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1519 1.9031 1.6876 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5946 1.4717 2.3920 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4374 -1.1844 0.9660 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7476 0.4293 0.8008 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9666 -1.9912 -0.6897 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2813 -2.0332 1.6292 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6022 -0.4331 1.4120 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7706 -4.9777 -0.6597 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8294 -3.6032 -0.8300 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3554 -5.0379 -0.1461 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9850 2.4012 0.9195 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2898 1.5860 -1.8614 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7893 2.4020 -1.5742 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2786 3.1089 0.9143 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
1 30 1 0 0 0 0
2 19 1 0 0 0 0
2 25 1 0 0 0 0
3 20 1 0 0 0 0
3 54 1 0 0 0 0
4 24 2 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 13 1 0 0 0 0
6 16 1 0 0 0 0
6 17 1 0 0 0 0
6 49 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 31 1 0 0 0 0
8 10 1 0 0 0 0
8 16 1 0 0 0 0
8 32 1 0 0 0 0
9 14 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 12 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 12 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 15 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 15 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 18 1 0 0 0 0
17 50 1 0 0 0 0
17 51 1 0 0 0 0
18 19 1 0 0 0 0
18 20 2 0 0 0 0
19 21 2 0 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
21 24 1 0 0 0 0
22 23 2 0 0 0 0
22 52 1 0 0 0 0
23 53 1 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
26 27 1 0 0 0 0
26 55 1 0 0 0 0
27 28 2 0 0 0 0
28 29 1 0 0 0 0
28 56 1 0 0 0 0
29 30 2 0 0 0 0
29 57 1 0 0 0 0
30 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2E)-7-[[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylamino]methyl]-6-hydroxy-2-(thiophen-2-ylmethylidene)-1-benzofuran-3-one
4.2 InChl
InChI=1S/C24H28N2O3S/c27-21-9-8-18-23(28)22(13-17-6-4-12-30-17)29-24(18)19(21)15-25-14-16-5-3-11-26-10-2-1-7-20(16)26/h4,6,8-9,12-13,16,20,25,27H,1-3,5,7,10-11,14-15H2/b22-13+/t16-,20+/m0/s1
4.3 InChlKey
RNLNHZCNSMLHLC-KSWTUVBBSA-N
4.4 Canonical SMILES
C1CCN2CCC[C@H]([C@H]2C1)CNCC3=C(C=CC4=C3O/C(=C/C5=CC=CS5)/C4=O)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
