3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 48 0 1 0 0 0 0 0999 V2000
-2.9558 1.7921 -1.0919 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8157 0.2080 -0.5009 N 0 0 1 0 0 0 0 0 0 0 0 0
-1.6140 0.1129 -0.1970 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9997 -0.9357 0.4073 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4155 0.9774 -0.2280 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9885 1.1058 -0.5602 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5233 -1.1221 0.5991 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2181 -1.8622 0.2974 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2646 -1.7379 0.0531 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2752 0.3340 -0.8969 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5124 -0.8532 0.0394 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3299 1.8502 1.0401 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1542 1.9686 0.7059 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8877 2.7654 0.9986 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7056 -2.0696 0.3988 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8329 0.6582 -0.6193 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9996 -1.2923 0.5208 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7423 -1.6498 -0.3908 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0455 -0.2497 -0.5756 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0897 -0.5970 1.4472 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5517 1.6587 -1.0787 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8269 1.7967 -1.4002 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5180 -0.8021 1.6496 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1061 -2.7072 0.9884 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2635 -2.2858 -0.7159 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1417 -2.2142 -0.9295 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3988 -2.5498 0.7793 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1371 1.0122 -0.8671 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2046 -0.0295 -1.9315 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6947 -0.4829 1.0556 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2838 1.2259 1.9405 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2357 2.4604 1.1401 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9914 2.6646 0.5745 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3963 1.3498 1.5774 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9903 3.2973 1.9509 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7465 3.5259 0.2207 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6767 -2.8705 1.1468 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6569 -2.5478 -0.5879 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0627 -0.8137 1.5054 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8567 -1.9683 0.4290 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6240 -2.0540 -1.4019 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6361 -1.0173 -0.3816 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9179 -2.4891 0.2903 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9363 0.3744 -0.4407 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1256 -0.7330 -1.5566 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 4 1 0 0 0 0
2 5 1 0 0 0 0
2 6 1 0 0 0 0
3 5 1 0 0 0 0
3 7 1 0 0 0 0
3 16 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 20 1 0 0 0 0
5 12 1 0 0 0 0
5 21 1 0 0 0 0
6 10 1 0 0 0 0
6 13 1 0 0 0 0
6 22 1 0 0 0 0
7 8 1 0 0 0 0
7 15 1 0 0 0 0
7 23 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 11 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 11 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 18 1 0 0 0 0
11 30 1 0 0 0 0
12 14 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 14 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 17 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 19 1 0 0 0 0
17 19 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,7S,9R,11S,13S)-11-methyl-2,17-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-3-one
4.2 InChl
InChI=1S/C16H26N2O/c1-11-8-12-4-2-6-15-17(12)14(9-11)10-13-5-3-7-16(19)18(13)15/h11-15H,2-10H2,1H3/t11-,12-,13-,14+,15-/m0/s1
4.3 InChlKey
IWSJXTCXZSUCNS-LXFSFDBISA-N
4.4 Canonical SMILES
CC1CC2CCCC3N2C(C1)CC4N3C(=O)CCC4
4.5 lsomeric SMILES
C[C@H]1C[C@@H]2CCC[C@H]3N2[C@H](C1)C[C@H]4N3C(=O)CCC4
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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 卡罗来纳石松 |
Carolina Clubmoss |
Lycopodium carolinianum |
| 铺地蜈蚣 |
Cernuous Clubmoss |
Lycopodium cernuum |
7. 相关靶点
8. 相关疾病
