3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 47 0 1 0 0 0 0 0999 V2000
-4.6839 -0.1338 -0.0308 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3583 -1.6571 -0.8946 N 0 0 2 0 0 0 0 0 0 0 0 0
-2.6141 0.4738 0.7890 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9290 -0.3185 -0.3791 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5536 -0.0530 1.0365 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0182 1.2745 1.6090 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3854 0.8734 -1.2951 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0359 2.2757 -0.7559 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4632 2.4392 0.7063 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3596 -1.2108 2.0349 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6146 -0.2507 -0.2669 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5130 1.2250 1.7800 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5084 -2.5758 1.3818 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2359 0.4387 0.7165 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1600 -2.4801 0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6776 3.3591 -1.6254 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9022 -1.7185 -2.2481 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4471 -0.9131 -1.2618 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7844 -0.8899 -1.2054 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4583 -0.1581 -0.1035 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6415 0.0630 0.9086 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4620 1.4496 2.5982 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9410 0.7862 -2.2950 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4753 0.8244 -1.4259 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0486 2.4228 -0.8248 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0737 3.3857 1.1017 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5578 2.5162 0.7572 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3892 -1.1762 2.5404 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1070 -1.1066 2.8323 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9114 2.2469 1.8212 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7447 0.7726 2.7532 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0922 -3.2374 2.0323 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5186 -3.0405 1.2822 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1819 -2.0893 0.1011 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2432 -3.4986 -0.3868 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7704 3.2860 -1.6136 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3434 3.2705 -2.6645 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4011 4.3568 -1.2683 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2275 -1.2660 -2.9810 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0176 -2.7613 -2.5674 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8849 -1.2408 -2.3213 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9764 -1.4362 -2.0856 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0310 0.9997 1.5520 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3978 -1.3835 -1.9495 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 2 0 0 0 0
2 4 1 0 0 0 0
2 15 1 0 0 0 0
2 17 1 0 0 0 0
3 14 1 0 0 0 0
3 20 1 0 0 0 0
3 43 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 11 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 21 1 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
6 22 1 0 0 0 0
7 8 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 9 1 0 0 0 0
8 16 1 0 0 0 0
8 25 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 13 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 14 2 0 0 0 0
11 18 1 0 0 0 0
12 14 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 15 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 19 2 0 0 0 0
18 42 1 0 0 0 0
19 20 1 0 0 0 0
19 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,9S,10R,16R)-14,16-dimethyl-6,14-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3-dien-5-one
4.2 InChl
InChI=1S/C17H24N2O/c1-11-8-12-9-15-14(5-6-16(20)18-15)17(10-11)13(12)4-3-7-19(17)2/h5-6,11-13H,3-4,7-10H2,1-2H3,(H,18,20)/t11-,12+,13-,17-/m1/s1
4.3 InChlKey
SIQKNJDHWYZFFT-IPJQOSJUSA-N
4.4 Canonical SMILES
CC1CC2CC3=C(C=CC(=O)N3)C4(C1)C2CCCN4C
4.5 lsomeric SMILES
C[C@@H]1C[C@H]2CC3=C(C=CC(=O)N3)[C@@]4(C1)[C@@H]2CCCN4C
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 |
| 过江龙 |
Complanate Clubmoss |
Lycopodium complanatum |
| 小接筋草 |
Selago-like Climbing Fern |
Huperzia selago [Syn. Lycopodium selago ] |
7. 相关靶点
8. 相关疾病
