3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 56 0 1 0 0 0 0 0999 V2000
2.5868 2.1338 0.1465 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2504 1.8961 -2.1316 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1575 -0.6814 0.0603 N 0 0 1 0 0 0 0 0 0 0 0 0
0.5218 -0.2942 -0.3104 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7548 1.4086 0.0546 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9451 -0.0338 -0.4773 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9525 2.2144 -0.4950 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7326 -0.8384 -0.2085 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3347 0.0349 -0.4615 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2925 1.5416 -0.1389 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7364 1.4945 1.6019 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1901 -2.1248 -0.2904 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7009 -2.1672 0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3897 1.9200 -0.4301 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9723 -2.9203 0.2764 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6726 1.0855 -0.5597 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6702 -2.5161 0.1500 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4230 -1.3427 -0.0989 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5519 2.9223 2.0518 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9166 1.7450 -0.9674 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3457 -3.7274 0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8278 -1.3741 -0.0524 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7413 -3.7522 0.4282 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4691 -2.5904 0.2055 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8320 2.7991 -0.0891 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4538 3.1672 1.2411 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0306 0.0026 -1.5774 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8793 2.2577 -1.5913 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9566 3.2598 -0.1735 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2469 -0.3865 -0.0226 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4120 -0.0928 -1.5495 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5030 1.6886 0.9271 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1011 2.0460 -0.6813 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9186 0.8918 2.0175 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6527 1.0934 2.0479 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2125 -2.2417 -1.3827 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1063 -2.5816 0.1025 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2856 2.9858 -0.6207 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9169 -3.8990 -0.2126 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1218 -3.0894 1.3498 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6456 3.3953 1.6647 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4106 3.5570 1.8191 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4586 2.9377 3.1446 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7876 -4.6405 0.5982 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4203 -0.4816 -0.2211 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2600 -4.6858 0.6278 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5553 -2.6240 0.2330 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5040 2.1317 -0.6402 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6556 3.7054 -0.6791 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4095 3.6790 1.0981 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7847 3.8198 1.8117 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6193 2.2718 1.8494 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 25 1 0 0 0 0
2 20 2 0 0 0 0
3 6 1 0 0 0 0
3 9 1 0 0 0 0
3 12 1 0 0 0 0
4 8 1 0 0 0 0
4 16 1 0 0 0 0
4 18 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 14 1 0 0 0 0
6 8 1 0 0 0 0
6 27 1 0 0 0 0
7 10 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 13 2 0 0 0 0
9 10 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 19 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 15 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 15 1 0 0 0 0
13 17 1 0 0 0 0
14 16 2 0 0 0 0
14 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 20 1 0 0 0 0
17 18 1 0 0 0 0
17 21 2 0 0 0 0
18 22 2 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
21 23 1 0 0 0 0
21 44 1 0 0 0 0
22 24 1 0 0 0 0
22 45 1 0 0 0 0
23 24 2 0 0 0 0
23 46 1 0 0 0 0
24 47 1 0 0 0 0
25 26 1 0 0 0 0
25 48 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
4. 国际命名与标识
4.1 IUPAC Name
ethyl (15R,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate
4.2 InChl
InChI=1S/C22H26N2O2/c1-3-22-11-7-12-23-13-10-16-15-8-5-6-9-17(15)24(19(16)20(22)23)18(14-22)21(25)26-4-2/h5-6,8-9,14,20H,3-4,7,10-13H2,1-2H3/t20-,22-/m1/s1
4.3 InChlKey
DDNCQMVWWZOMLN-IFMALSPDSA-N
4.4 Canonical SMILES
CCC12CCCN3C1C4=C(CC3)C5=CC=CC=C5N4C(=C2)C(=O)OCC
4.5 lsomeric SMILES
CC[C@]12CCCN3[C@@H]1C4=C(CC3)C5=CC=CC=C5N4C(=C2)C(=O)OCC
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
