3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 44 0 0 0 0 0 0 0999 V2000
6.4315 0.1292 -0.0009 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.0931 2.9879 0.0046 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5367 3.0309 -0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1239 -2.4105 0.0004 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6586 -2.3872 -0.0012 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2190 3.4236 -0.0007 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0938 0.0359 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5875 0.0585 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4421 -1.2428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9575 -1.2310 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4574 1.2743 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9305 1.2862 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4575 -0.5139 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9604 -0.4686 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4318 -1.9494 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9585 -1.9044 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9255 2.6492 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3760 2.6692 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7292 0.1086 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2217 0.1748 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6112 -2.7096 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1505 -2.6448 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2068 4.8731 -0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8989 -0.6590 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4041 -0.5731 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8387 -2.0463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3670 -1.9612 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7743 -3.3598 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3248 -3.3422 -0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8011 1.1918 -0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2919 1.2577 0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5743 -3.7949 0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1319 -3.7306 -0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3982 5.2156 1.0184 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7634 5.2494 -0.3365 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0053 5.2451 -0.6506 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3619 -0.0594 0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7510 -2.6388 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2967 -2.5242 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
2 17 2 0 0 0 0
3 18 2 0 0 0 0
4 9 1 0 0 0 0
4 15 1 0 0 0 0
4 28 1 0 0 0 0
5 10 1 0 0 0 0
5 16 1 0 0 0 0
5 29 1 0 0 0 0
6 17 1 0 0 0 0
6 18 1 0 0 0 0
6 23 1 0 0 0 0
7 9 1 0 0 0 0
7 11 2 0 0 0 0
7 13 1 0 0 0 0
8 10 1 0 0 0 0
8 12 2 0 0 0 0
8 14 1 0 0 0 0
9 10 2 0 0 0 0
11 12 1 0 0 0 0
11 17 1 0 0 0 0
12 18 1 0 0 0 0
13 15 2 0 0 0 0
13 19 1 0 0 0 0
14 16 1 0 0 0 0
14 20 2 0 0 0 0
15 21 1 0 0 0 0
16 22 2 0 0 0 0
19 24 2 0 0 0 0
19 30 1 0 0 0 0
20 25 1 0 0 0 0
20 31 1 0 0 0 0
21 26 2 0 0 0 0
21 32 1 0 0 0 0
22 27 1 0 0 0 0
22 33 1 0 0 0 0
23 34 1 0 0 0 0
23 35 1 0 0 0 0
23 36 1 0 0 0 0
24 26 1 0 0 0 0
25 27 2 0 0 0 0
25 37 1 0 0 0 0
26 38 1 0 0 0 0
27 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-chloro-13-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione
4.2 InChl
InChI=1S/C21H12ClN3O2/c1-25-20(26)16-14-10-4-2-3-5-12(10)23-18(14)19-15(17(16)21(25)27)11-8-9(22)6-7-13(11)24-19/h2-8,23-24H,1H3
4.3 InChlKey
FKATVUMYAPUMAF-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C(=O)C2=C3C4=CC=CC=C4NC3=C5C(=C2C1=O)C6=C(N5)C=CC(=C6)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
