3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 56 0 1 0 0 0 0 0999 V2000
-0.2954 3.4320 0.3303 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3355 2.4894 0.8655 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9158 -1.9294 1.1905 N 0 0 1 0 0 0 0 0 0 0 0 0
1.5017 1.5512 -0.7672 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2224 -0.1221 0.3795 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2277 0.8470 -0.8462 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1405 -0.7915 0.3392 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8039 -0.8255 -1.0291 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0602 1.6705 -1.0054 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2473 0.6740 -1.2915 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2429 -0.0350 -2.1980 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7731 -1.1834 -2.1013 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1935 0.1130 1.9087 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9873 -1.8057 -0.9549 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6516 -0.5982 0.1755 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4251 -1.2556 2.4248 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1405 -2.7091 1.3096 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6695 -3.0551 -0.1021 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3706 0.4936 -0.3797 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3304 2.5588 0.1711 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3026 -1.7717 0.5100 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7449 0.4571 -0.5206 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6880 -1.8277 0.3310 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4027 -0.7217 -0.1641 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4241 4.3452 1.4246 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8676 -0.1687 0.8975 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9866 2.3476 -1.8684 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1395 0.9174 -0.7039 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5516 0.7716 -2.3426 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2248 -0.4542 -2.4490 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0012 0.6106 -3.0542 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2462 -1.3340 -3.0787 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2607 -2.1197 -1.8489 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4712 0.9391 2.1852 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1613 0.3057 2.3863 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3019 -2.1110 -1.9595 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8513 -1.3051 -0.4987 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3352 -1.8722 2.9137 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2259 -1.0425 3.1428 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6035 2.4402 -0.2934 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9170 -2.1631 1.8605 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9355 -3.6355 1.8569 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5789 -3.6595 -0.0043 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9324 -3.6752 -0.6278 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7776 -2.6220 0.9283 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2962 1.2972 -0.9279 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2262 -2.7344 0.5959 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4811 -0.7918 -0.2803 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3087 4.9750 1.2906 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4629 4.9839 1.4401 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4786 3.7969 2.3699 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 7 1 0 0 0 0
3 16 1 0 0 0 0
3 17 1 0 0 0 0
4 6 1 0 0 0 0
4 19 1 0 0 0 0
4 40 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 13 1 0 0 0 0
5 15 1 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
7 8 1 0 0 0 0
7 26 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 14 1 0 0 0 0
9 10 1 0 0 0 0
9 20 1 0 0 0 0
9 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 12 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 16 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 18 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 19 1 0 0 0 0
15 21 2 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 18 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 22 2 0 0 0 0
21 23 1 0 0 0 0
21 45 1 0 0 0 0
22 24 1 0 0 0 0
22 46 1 0 0 0 0
23 24 2 0 0 0 0
23 47 1 0 0 0 0
24 48 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (1R,9R,16R,18R)-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-18-carboxylate
4.2 InChl
InChI=1S/C21H26N2O2/c1-25-17(24)15-13-19-7-4-11-23-12-10-20(18(19)23)14-5-2-3-6-16(14)22-21(15,20)9-8-19/h2-3,5-6,15,18,22H,4,7-13H2,1H3/t15-,18?,19+,20+,21+/m0/s1
4.3 InChlKey
IYLRRIUNGGQRTN-GKCDKPGPSA-N
4.4 Canonical SMILES
COC(=O)C1CC23CCCN4C2C5(C1(CC3)NC6=CC=CC=C65)CC4
4.5 lsomeric SMILES
COC(=O)[C@@H]1C[C@]23CCCN4C2[C@@]5([C@]1(CC3)NC6=CC=CC=C65)CC4
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
