3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 54 0 1 0 0 0 0 0999 V2000
1.2174 -2.4377 -0.6754 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9572 1.5406 -1.5581 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2160 -2.8058 0.4236 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6502 -0.2697 0.7319 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4068 2.4384 0.1422 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8358 -1.1645 -0.6218 N 0 0 1 0 0 0 0 0 0 0 0 0
-3.6028 0.3269 -0.0831 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1156 -2.1731 -0.3532 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1177 -0.9357 1.5106 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9655 -2.1564 1.1625 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7268 -2.2610 -1.0209 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7301 -1.0633 0.8416 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9005 -0.9277 -0.7869 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8054 0.3419 1.0666 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4829 -1.3122 -1.2328 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6362 1.4831 1.7563 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3930 -0.1768 -0.9509 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2336 1.4895 -0.5635 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5209 -0.6332 -0.2973 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2490 2.7049 1.3171 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0027 2.7385 0.2151 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4118 -2.0712 -0.1144 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2618 1.1670 -1.2584 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5528 0.2028 0.0888 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2879 2.0390 -0.8808 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4258 1.5595 -0.2105 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6054 -0.3063 2.1595 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4463 2.6625 -0.8078 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6845 -3.0612 -0.6555 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9762 -0.9189 2.5994 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4777 -3.0751 1.5104 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9465 -2.1073 1.6516 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2816 -3.2326 -0.7676 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8602 -2.2459 -2.1099 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1397 -0.1874 1.1361 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2330 -1.9446 1.2685 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7907 -0.7575 -1.8653 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9703 -1.1131 -0.6192 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4119 -1.4606 -2.3171 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0172 1.5238 2.6464 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0750 3.6032 1.8988 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4678 3.6539 -0.1308 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3858 1.5413 -1.7774 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1985 3.0978 -1.1113 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5260 -0.7748 2.5182 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7521 -0.8965 2.5080 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5482 0.7093 2.5634 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1530 3.3787 -0.3799 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0373 3.0838 -1.7317 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9794 1.7311 -1.0231 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 22 1 0 0 0 0
2 18 2 0 0 0 0
3 22 2 0 0 0 0
4 24 1 0 0 0 0
4 27 1 0 0 0 0
5 26 1 0 0 0 0
5 28 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
6 15 1 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
7 18 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
8 29 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 14 1 0 0 0 0
9 30 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 16 2 0 0 0 0
15 17 1 0 0 0 0
15 39 1 0 0 0 0
16 20 1 0 0 0 0
16 40 1 0 0 0 0
17 19 2 0 0 0 0
17 23 1 0 0 0 0
18 21 1 0 0 0 0
19 22 1 0 0 0 0
19 24 1 0 0 0 0
20 21 2 0 0 0 0
20 41 1 0 0 0 0
21 42 1 0 0 0 0
23 25 2 0 0 0 0
23 43 1 0 0 0 0
24 26 2 0 0 0 0
25 26 1 0 0 0 0
25 44 1 0 0 0 0
27 45 1 0 0 0 0
27 46 1 0 0 0 0
27 47 1 0 0 0 0
28 48 1 0 0 0 0
28 49 1 0 0 0 0
28 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,9R)-11-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
4.2 InChl
InChI=1S/C21H22N2O5/c1-26-16-7-6-14-18(19(16)27-2)21(25)28-20(14)22-9-12-8-13(11-22)15-4-3-5-17(24)23(15)10-12/h3-7,12-13,20H,8-11H2,1-2H3/t12-,13+,20-/m1/s1
4.3 InChlKey
KORQDLHTDHYSPR-MTJIALIYSA-N
4.4 Canonical SMILES
COC1=C(C2=C(C=C1)[C@@H](OC2=O)N3C[C@H]4C[C@@H](C3)C5=CC=CC(=O)N5C4)OC
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
