3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 53 0 1 0 0 0 0 0999 V2000
2.5773 -0.3649 -2.7625 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.2027 2.3191 0.8062 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4488 3.3989 -0.2508 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1909 -2.2613 1.3681 N 0 0 1 0 0 0 0 0 0 0 0 0
-0.9972 2.1045 0.3968 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8316 -0.2401 0.7151 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0933 -1.4753 0.1540 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2708 -1.1993 -0.5434 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1053 -0.6040 2.2021 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0669 1.0985 0.5862 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9420 -2.1170 2.2556 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0715 -0.1190 0.2468 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1590 0.1369 0.0762 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2685 1.1403 0.4448 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0162 -0.7405 -1.9961 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0933 -2.4869 -0.6082 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6162 -3.6168 1.0558 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2040 1.5436 -0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7710 -3.5903 0.0888 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2379 -0.6435 -0.2971 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2901 -1.8128 -2.7794 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9571 2.4252 0.2799 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3365 2.1912 -0.4834 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3777 0.0048 -0.7783 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4285 1.4078 -0.8657 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0054 3.5011 0.7208 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7754 -2.0681 -0.4627 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0949 -0.3037 2.5655 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3603 -0.1351 2.8601 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7278 -2.4600 3.2721 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8348 -2.6308 1.8812 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0322 0.0916 -0.2347 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3401 -0.5009 1.2422 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4272 0.1805 -2.0380 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9853 -2.5357 -1.2258 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1991 -4.2145 0.6309 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9486 -4.1103 1.9761 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7278 3.0508 0.1768 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3736 -4.4876 -0.0121 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2170 -1.7233 -0.2052 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7827 -2.7896 -2.7707 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2264 -1.5161 -3.8345 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7474 -1.9436 -2.4622 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3810 3.2725 -0.5539 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2432 -0.5806 -1.0775 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3314 1.8875 -1.2345 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9754 3.2870 1.1774 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5319 4.3210 1.2693 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1630 3.7765 -0.3264 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
2 22 1 0 0 0 0
2 26 1 0 0 0 0
3 22 2 0 0 0 0
4 7 1 0 0 0 0
4 11 1 0 0 0 0
4 17 1 0 0 0 0
5 10 1 0 0 0 0
5 18 1 0 0 0 0
5 38 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 13 1 0 0 0 0
7 8 1 0 0 0 0
7 27 1 0 0 0 0
8 12 1 0 0 0 0
8 15 1 0 0 0 0
8 16 1 0 0 0 0
9 11 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 14 2 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 14 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 18 1 0 0 0 0
13 20 2 0 0 0 0
14 22 1 0 0 0 0
15 21 1 0 0 0 0
15 34 1 0 0 0 0
16 19 2 0 0 0 0
16 35 1 0 0 0 0
17 19 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
18 23 2 0 0 0 0
19 39 1 0 0 0 0
20 24 1 0 0 0 0
20 40 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
23 25 1 0 0 0 0
23 44 1 0 0 0 0
24 25 2 0 0 0 0
24 45 1 0 0 0 0
25 46 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 12-(1-chloroethyl)-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaene-10-carboxylate
4.2 InChl
InChI=1S/C21H23ClN2O2/c1-13(22)20-8-5-10-24-11-9-21(19(20)24)15-6-3-4-7-16(15)23-17(21)14(12-20)18(25)26-2/h3-8,13,19,23H,9-12H2,1-2H3
4.3 InChlKey
UNQYUBCRSGGIMW-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C12CC(=C3C4(C1N(CC4)CC=C2)C5=CC=CC=C5N3)C(=O)OC)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
