3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 57 0 1 0 0 0 0 0999 V2000
-1.9286 -1.2814 2.7550 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7571 -2.7539 -0.0172 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0274 -0.8579 0.3407 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2700 2.9491 -0.3881 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9068 0.1640 -1.8543 N 0 0 2 0 0 0 0 0 0 0 0 0
2.8076 1.5839 0.4088 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6004 -0.7488 0.4493 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7581 -0.9446 -0.8712 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8727 0.7512 0.7580 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7276 -1.3071 -0.6467 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4965 1.4335 -0.4506 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2253 0.8076 -1.7970 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6606 1.5315 1.2936 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0393 -1.4907 1.6803 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9504 -1.4323 0.2567 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7120 -0.2665 -0.1862 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3896 1.9147 0.2681 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5543 1.0680 0.1657 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6113 -0.2553 -3.2266 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2676 2.5259 -0.3284 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1247 -0.5525 -0.0754 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7730 0.6198 0.2981 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5702 3.1866 0.9713 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9068 -1.7120 -0.2763 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1568 0.7006 0.4903 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9485 -3.5200 -0.2221 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2921 -1.6520 -0.0873 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9062 -0.4613 0.2915 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1644 -1.8326 -1.3744 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6111 0.7608 1.5700 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1210 -1.7067 -1.5923 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7941 -2.1638 0.0356 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0165 0.0877 -2.0417 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2700 1.5966 -2.5596 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1780 1.0127 2.1281 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9955 2.4785 1.7370 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0561 -1.1193 1.9797 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9399 -2.5704 1.5229 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4155 -0.6185 -3.3263 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6930 0.5946 -3.9140 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2944 -1.0392 -3.5727 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6977 2.9816 -1.2165 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9866 2.5435 0.6700 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5632 -1.7452 3.5275 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6499 3.3621 1.0349 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0769 4.1635 1.0070 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2948 2.6392 1.8719 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4444 -2.6493 -0.5735 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6346 1.6302 0.7812 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6567 -4.5524 -0.4319 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5054 -3.1307 -1.0796 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5671 -3.5058 0.6803 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8932 -2.5445 -0.2394 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9836 -0.4335 0.4325 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 44 1 0 0 0 0
2 15 1 0 0 0 0
2 26 1 0 0 0 0
3 15 2 0 0 0 0
4 17 2 0 0 0 0
5 8 1 0 0 0 0
5 12 1 0 0 0 0
5 19 1 0 0 0 0
6 18 1 0 0 0 0
6 22 1 0 0 0 0
6 43 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
8 10 1 0 0 0 0
8 29 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
9 30 1 0 0 0 0
10 16 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 12 1 0 0 0 0
11 20 2 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 17 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
16 18 2 0 0 0 0
16 21 1 0 0 0 0
17 18 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
20 23 1 0 0 0 0
20 42 1 0 0 0 0
21 22 1 0 0 0 0
21 24 2 0 0 0 0
22 25 2 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
24 27 1 0 0 0 0
24 48 1 0 0 0 0
25 28 1 0 0 0 0
25 49 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
27 28 2 0 0 0 0
27 53 1 0 0 0 0
28 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (1S,14S,15E,18R)-15-ethylidene-18-(hydroxymethyl)-17-methyl-12-oxo-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate
4.2 InChl
InChI=1S/C22H26N2O4/c1-4-13-11-24(2)19-9-15-14-7-5-6-8-17(14)23-20(15)18(26)10-16(13)22(19,12-25)21(27)28-3/h4-8,16,19,23,25H,9-12H2,1-3H3/b13-4-/t16-,19-,22+/m0/s1
4.3 InChlKey
CZRUSFCSECMUDS-VQHRILDESA-N
4.4 Canonical SMILES
CC=C1CN(C2CC3=C(C(=O)CC1C2(CO)C(=O)OC)NC4=CC=CC=C34)C
4.5 lsomeric SMILES
C/C=C\1/CN([C@H]2CC3=C(C(=O)C[C@@H]1[C@@]2(CO)C(=O)OC)NC4=CC=CC=C34)C
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
