3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 49 0 1 0 0 0 0 0999 V2000
-0.7074 2.3454 1.3983 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7459 2.5530 -2.2236 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6486 -2.0942 -0.2616 N 0 0 1 0 0 0 0 0 0 0 0 0
-2.2872 1.2012 -1.1539 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1515 -0.5056 -0.3874 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0162 0.3925 0.3445 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1145 -0.9119 0.4125 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0503 1.0249 -0.5420 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5207 1.1441 -0.9190 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4951 1.3149 1.4910 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0190 -1.3201 -1.7080 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1528 1.6616 0.8617 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3583 -1.9753 -1.6817 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5375 -0.7243 0.1736 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4796 0.0959 0.3272 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0014 1.6607 -1.4193 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0522 -2.3560 0.0543 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2999 2.5711 1.7880 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9436 -1.1545 0.2014 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5725 0.1186 -0.2870 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8509 -1.7783 1.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8956 -0.1124 0.0941 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1720 -1.9889 1.4365 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1910 -1.1625 0.9624 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8960 -1.1751 1.4543 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8700 2.1815 -0.9783 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7781 0.6771 -1.8710 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3306 0.7519 2.4161 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1473 -0.7051 -2.6053 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7758 -2.1147 -1.7585 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3319 -2.9567 -2.1670 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0960 -1.3677 -2.2151 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1872 0.9156 0.4032 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4817 -3.0316 -0.6959 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0896 -2.9074 1.0023 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2804 2.3195 2.2037 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4519 3.1946 0.9021 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7770 3.1902 2.5256 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0164 -1.3246 0.2091 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0712 1.6778 -1.5904 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0815 -2.4589 1.3907 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6991 0.5249 -0.2652 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4099 -2.8103 2.1065 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2180 -1.3393 1.2691 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 16 2 0 0 0 0
3 7 1 0 0 0 0
3 13 1 0 0 0 0
3 17 1 0 0 0 0
4 16 1 0 0 0 0
4 20 1 0 0 0 0
4 40 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 11 1 0 0 0 0
5 14 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 15 1 0 0 0 0
7 25 1 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 16 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 12 1 0 0 0 0
10 18 1 0 0 0 0
10 28 1 0 0 0 0
11 13 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 20 1 0 0 0 0
14 21 2 0 0 0 0
15 19 2 0 0 0 0
15 33 1 0 0 0 0
17 19 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
19 39 1 0 0 0 0
20 22 2 0 0 0 0
21 23 1 0 0 0 0
21 41 1 0 0 0 0
22 24 1 0 0 0 0
22 42 1 0 0 0 0
23 24 2 0 0 0 0
23 43 1 0 0 0 0
24 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,10R,12R,13R,20S)-12-methyl-8,17-diazahexacyclo[11.6.1.110,13.01,10.02,7.017,20]henicosa-2,4,6,14-tetraene-9,11-dione
4.2 InChl
InChI=1S/C20H20N2O2/c1-12-15(23)20-11-18(12)7-4-9-22-10-8-19(20,16(18)22)13-5-2-3-6-14(13)21-17(20)24/h2-7,12,16H,8-11H2,1H3,(H,21,24)/t12-,16-,18-,19+,20+/m0/s1
4.3 InChlKey
RVVXEECWQBKQNP-DJKGFLTMSA-N
4.4 Canonical SMILES
CC1C(=O)C23CC14C=CCN5C4C2(CC5)C6=CC=CC=C6NC3=O
4.5 lsomeric SMILES
C[C@H]1C(=O)[C@@]23C[C@@]14C=CCN5[C@@H]4[C@@]2(CC5)C6=CC=CC=C6NC3=O
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
