3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 59 0 1 0 0 0 0 0999 V2000
-0.4131 -2.4284 -1.1944 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4435 -2.5395 -0.0981 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6443 0.4028 0.7936 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3428 -0.0312 1.9006 N 0 0 1 0 0 0 0 0 0 0 0 0
0.7572 0.2585 -1.7082 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7741 0.3783 0.6194 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4952 -0.3835 -0.7120 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0429 0.1885 -0.1879 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3881 1.8094 0.4395 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8630 -0.1265 -1.4031 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8566 1.6886 0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7882 -0.4620 1.4079 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0526 -0.1152 -0.6845 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3191 -1.0492 2.3232 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6171 2.7551 -0.4987 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5336 -1.9077 -0.6178 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7097 -0.2911 0.4936 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2185 -0.6639 1.9562 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0588 0.0092 0.1095 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1993 4.1501 -0.4586 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0559 0.3429 -1.2525 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2865 0.0342 0.8046 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2227 0.6906 -1.9439 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3187 -3.8562 -1.1755 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4581 0.3804 0.1229 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4245 0.7027 -1.2311 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6118 0.0630 2.1781 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8940 0.9087 0.9936 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0431 -0.0698 -0.5465 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3888 2.3223 1.4179 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2295 -0.9929 -1.9693 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8266 0.7012 -2.1185 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0996 2.2231 -0.9062 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5254 2.0644 0.7997 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5208 -0.0188 2.0896 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8977 -1.5470 1.3953 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5374 -2.0471 1.9421 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3811 -1.1333 3.4147 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6116 2.4010 -1.5331 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5703 2.8158 -0.1780 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8313 -1.5191 2.2717 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5055 0.1784 2.6021 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4622 0.4381 -2.6582 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2053 4.2018 -0.8829 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2372 4.5384 0.5645 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5706 4.8300 -1.0440 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2544 -0.2245 1.8562 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1991 0.9448 -2.9985 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3025 -4.2200 -0.1437 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6174 -4.1411 -1.6630 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1526 -4.2981 -1.7290 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3429 0.9703 -1.7484 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2863 -0.9715 2.3322 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0150 0.7776 2.7551 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6389 0.1320 2.5514 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 24 1 0 0 0 0
2 16 2 0 0 0 0
3 25 1 0 0 0 0
3 27 1 0 0 0 0
4 6 1 0 0 0 0
4 12 1 0 0 0 0
4 14 1 0 0 0 0
5 13 1 0 0 0 0
5 21 1 0 0 0 0
5 43 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 28 1 0 0 0 0
7 10 1 0 0 0 0
7 13 1 0 0 0 0
7 16 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 29 1 0 0 0 0
9 11 1 0 0 0 0
9 15 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 17 2 0 0 0 0
14 18 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 20 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 21 2 0 0 0 0
19 22 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 23 1 0 0 0 0
22 25 2 0 0 0 0
22 47 1 0 0 0 0
23 26 2 0 0 0 0
23 48 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
25 26 1 0 0 0 0
26 52 1 0 0 0 0
27 53 1 0 0 0 0
27 54 1 0 0 0 0
27 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (1S,15S,17S,18S)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate
4.2 InChl
InChI=1S/C22H28N2O3/c1-4-14-9-13-11-22(21(25)27-3)19-16(7-8-24(12-13)20(14)22)17-10-15(26-2)5-6-18(17)23-19/h5-6,10,13-14,20,23H,4,7-9,11-12H2,1-3H3/t13-,14-,20-,22+/m0/s1
4.3 InChlKey
MMAYTCMMKJYIAM-RUGRQLENSA-N
4.4 Canonical SMILES
CCC1CC2CC3(C1N(C2)CCC4=C3NC5=C4C=C(C=C5)OC)C(=O)OC
4.5 lsomeric SMILES
CC[C@H]1C[C@H]2C[C@@]3([C@H]1N(C2)CCC4=C3NC5=C4C=C(C=C5)OC)C(=O)OC
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
