3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
68 72 0 1 0 0 0 0 0999 V2000
-4.5171 -0.4428 0.8095 N 0 0 1 0 0 0 0 0 0 0 0 0
5.3851 -0.1768 -0.2213 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4434 -0.2671 -0.4343 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5566 0.9873 -0.4125 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3326 0.8174 0.4954 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5259 -0.3728 -0.0421 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6705 0.1939 -1.2512 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8356 -0.5892 0.8069 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6203 -1.4078 -1.0421 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5442 2.1055 -0.1361 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3360 -1.6510 -0.2278 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0725 -0.7095 0.9213 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7089 1.7377 -1.0636 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6388 0.7533 0.8799 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8303 -0.5808 -0.6168 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4892 2.1090 0.5752 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7737 1.9245 1.3768 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7584 -1.6883 0.2032 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3105 1.1218 -0.4654 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4937 -1.0595 2.2451 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3958 -1.3035 -1.1310 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1852 0.0040 -1.0413 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2142 -0.0755 -1.0081 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3005 -1.3163 1.6727 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1059 1.0878 -0.0887 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2495 -1.2013 -0.8038 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1751 1.1618 -1.4326 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6733 0.5864 1.5096 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8342 -0.0897 -1.0573 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5797 -0.0470 -2.3170 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3447 -1.1639 -2.0762 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2069 -2.3331 -1.0907 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1427 3.0946 -0.3762 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8655 2.1148 0.9110 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2403 -2.4216 -0.7499 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6071 -2.0668 0.7478 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8983 -1.7793 1.0925 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6692 -0.1695 1.7820 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6519 2.1272 -0.6737 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5517 2.2096 -2.0418 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4466 0.6295 1.6149 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7520 -1.6343 -0.9228 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1050 2.8995 1.0491 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7277 2.4674 -0.4332 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3528 2.8557 1.3496 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5154 1.7663 2.4309 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2142 -2.6311 0.0823 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5631 -1.9153 0.9160 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5315 1.3252 -1.2114 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8338 2.0801 -0.3852 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8018 -0.3896 2.7610 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3994 -1.1178 2.8606 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0470 -2.0592 2.2452 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9831 -2.1393 -1.5224 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6001 -1.1730 -1.8759 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4753 0.2965 -2.0606 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4437 0.9019 -0.5732 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9899 -0.7697 -0.6672 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2998 0.0080 -2.0966 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9847 -1.2032 2.7159 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3616 -1.0492 1.6384 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2018 -2.3723 1.3970 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0913 0.9216 0.3646 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2704 1.5847 -1.0518 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6078 1.7762 0.6008 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2154 -1.2287 -0.2842 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8435 -2.2084 -0.6722 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4537 -1.0270 -1.8665 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 15 1 0 0 0 0
1 24 1 0 0 0 0
2 22 1 0 0 0 0
2 25 1 0 0 0 0
2 26 1 0 0 0 0
3 4 1 0 0 0 0
3 7 1 0 0 0 0
3 9 1 0 0 0 0
3 12 1 0 0 0 0
4 5 1 0 0 0 0
4 10 1 0 0 0 0
4 27 1 0 0 0 0
5 6 1 0 0 0 0
5 16 1 0 0 0 0
5 28 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 29 1 0 0 0 0
7 13 1 0 0 0 0
7 15 1 0 0 0 0
7 30 1 0 0 0 0
8 14 1 0 0 0 0
8 18 1 0 0 0 0
8 20 1 0 0 0 0
9 11 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 13 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 17 1 0 0 0 0
14 19 1 0 0 0 0
14 41 1 0 0 0 0
15 23 1 0 0 0 0
15 42 1 0 0 0 0
16 17 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 21 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 22 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
21 22 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
22 56 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
24 60 1 0 0 0 0
24 61 1 0 0 0 0
24 62 1 0 0 0 0
25 63 1 0 0 0 0
25 64 1 0 0 0 0
25 65 1 0 0 0 0
26 66 1 0 0 0 0
26 67 1 0 0 0 0
26 68 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2S,5S,6S,9R,12S,13S,16S,18R)-N,N,6,7,13-pentamethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icosan-16-amine
4.2 InChl
InChI=1S/C24H42N2/c1-16-20-8-9-22-19-7-6-17-14-18(25(3)4)10-12-23(17,2)21(19)11-13-24(20,22)15-26(16)5/h16-22H,6-15H2,1-5H3/t16-,17+,18-,19+,20+,21-,22-,23-,24-/m0/s1
4.3 InChlKey
ZUKZAQFFEBCYLE-CMWHORQMSA-N
4.4 Canonical SMILES
C[C@H]1[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@H]5[C@@]4(CC[C@@H](C5)N(C)C)C)CN1C
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
