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
-0.2192 0.8512 1.4751 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2980 -2.6189 1.6453 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3961 -1.9527 -0.0709 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1641 -1.9718 -0.4748 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0619 2.1201 -0.0574 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0449 1.6710 0.2943 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2669 -0.6226 0.4209 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2246 1.6905 1.5144 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2000 1.4983 -0.9377 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9210 2.1518 0.2396 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7447 2.1116 1.5026 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7329 1.9691 -0.9709 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3906 0.1722 1.6495 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2530 -0.0146 -0.8391 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2579 -0.7680 -1.9523 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7796 1.0935 0.4030 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2691 -2.0224 0.5688 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0816 0.7480 -0.8880 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2549 -2.2011 -1.8703 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2482 -2.8217 -0.6880 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2280 0.1606 -0.5279 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3692 0.8629 -0.3622 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1992 -1.3217 -0.3650 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6266 0.1462 -0.0658 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5958 -1.2386 0.0702 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3763 2.3716 -0.4274 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8726 0.7756 0.0805 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7384 -1.9928 0.3489 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9608 -1.3478 0.4952 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0283 0.0361 0.3599 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1924 -2.1332 0.7921 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3772 2.5973 -1.3627 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6964 2.1659 2.3833 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6900 1.8264 -1.8636 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8815 3.2446 0.1552 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9809 1.8683 0.2537 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6710 3.2060 1.5251 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2391 1.7403 2.4003 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2193 1.5303 -1.8288 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6912 3.0576 -1.1020 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6926 -0.2271 2.3962 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3974 -0.0374 2.0362 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2372 -0.3224 -2.9412 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6924 0.0438 -1.4630 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0245 1.6418 -1.5108 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2461 -2.7671 -2.7949 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2407 -3.9025 -0.6105 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7925 2.7251 -1.3726 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8979 2.8147 0.4261 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3736 2.8046 -0.3615 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6664 -3.0728 0.4461 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9831 0.5466 0.4665 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6939 -2.4124 -0.1399 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8902 -1.5548 1.4071 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9557 -3.0460 1.3493 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0961 3.6523 -1.4252 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8539 2.0386 -2.1459 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4567 2.5177 -1.5248 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 17 2 0 0 0 0
3 23 1 0 0 0 0
3 25 1 0 0 0 0
4 23 2 0 0 0 0
5 27 1 0 0 0 0
5 32 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
6 16 1 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
7 17 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 33 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 34 1 0 0 0 0
10 35 1 0 0 0 0
10 36 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 41 1 0 0 0 0
13 42 1 0 0 0 0
14 15 2 0 0 0 0
15 19 1 0 0 0 0
15 43 1 0 0 0 0
16 18 1 0 0 0 0
17 20 1 0 0 0 0
18 21 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 20 2 0 0 0 0
19 46 1 0 0 0 0
20 47 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
22 26 1 0 0 0 0
24 25 2 0 0 0 0
24 27 1 0 0 0 0
25 28 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
27 30 2 0 0 0 0
28 29 2 0 0 0 0
28 51 1 0 0 0 0
29 30 1 0 0 0 0
29 31 1 0 0 0 0
30 52 1 0 0 0 0
31 53 1 0 0 0 0
31 54 1 0 0 0 0
31 55 1 0 0 0 0
32 56 1 0 0 0 0
32 57 1 0 0 0 0
32 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,9R)-11-[2-(5-methoxy-4,7-dimethyl-2-oxochromen-3-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
4.2 InChl
InChI=1S/C25H26N2O5/c1-14-7-20(31-3)24-15(2)18(25(30)32-21(24)8-14)10-23(29)26-11-16-9-17(13-26)19-5-4-6-22(28)27(19)12-16/h4-8,16-17H,9-13H2,1-3H3/t16-,17+/m1/s1
4.3 InChlKey
MZRREKJHMFNUGF-SJORKVTESA-N
4.4 Canonical SMILES
CC1=CC2=C(C(=C(C(=O)O2)CC(=O)N3C[C@H]4C[C@@H](C3)C5=CC=CC(=O)N5C4)C)C(=C1)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
