3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 46 0 1 0 0 0 0 0999 V2000
-4.0574 1.5261 -0.6316 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6257 2.5306 -0.2094 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9680 -0.2709 -0.6377 N 0 0 1 0 0 0 0 0 0 0 0 0
1.6738 0.5056 0.4277 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4909 0.4328 1.7241 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4624 -1.6720 0.8587 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4674 0.5037 0.5152 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1619 -1.0150 2.0917 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8090 -0.9632 0.5344 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5760 -1.6405 -0.2861 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8277 1.1689 1.4275 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9045 0.1000 0.9214 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5092 -1.5910 -0.6726 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8851 -0.2164 -1.7802 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8709 0.1618 -0.2615 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3223 -0.6277 -1.4477 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7902 -0.8308 -0.9575 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5676 1.3007 -0.2975 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4388 0.5973 -1.3191 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9612 0.9228 2.5861 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6753 -2.7233 1.0923 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5064 1.5575 0.2050 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5329 -1.0492 2.9401 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0598 -1.5582 2.4054 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4693 -1.1115 1.4018 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1636 -2.1477 -1.1650 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4482 -2.2332 0.0175 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6203 2.1988 1.1148 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4280 1.2355 2.3440 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9237 -0.9130 1.3379 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2515 0.7809 1.7088 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8776 -1.5567 -1.5668 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7348 -2.6443 -0.4711 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5053 -0.8352 -2.6025 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8874 0.8098 -2.1698 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8480 -0.2326 0.0374 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9473 -0.4573 -2.3323 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3612 -1.7005 -1.2251 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3324 -1.3019 -1.7847 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4477 -0.8519 -0.0802 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9045 0.6260 -2.2764 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3624 1.1752 -1.4384 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6798 1.5445 -1.3784 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 43 1 0 0 0 0
2 18 2 0 0 0 0
3 7 1 0 0 0 0
3 10 1 0 0 0 0
3 14 1 0 0 0 0
4 9 1 0 0 0 0
4 11 1 0 0 0 0
4 18 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 11 1 0 0 0 0
5 20 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 21 1 0 0 0 0
7 12 1 0 0 0 0
7 22 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 13 1 0 0 0 0
9 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 15 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 17 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 16 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 16 1 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 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 19 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2R,9S,10S,12S)-12-hydroxy-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-6-one
4.2 InChl
InChI=1S/C15H24N2O2/c18-12-4-5-16-8-10-6-11(14(16)7-12)9-17-13(10)2-1-3-15(17)19/h10-14,18H,1-9H2/t10-,11-,12-,13+,14-/m0/s1
4.3 InChlKey
JVYKIBAJVKEZSQ-YHQUGGNUSA-N
4.4 Canonical SMILES
C1CC2C3CC(CN2C(=O)C1)C4CC(CCN4C3)O
4.5 lsomeric SMILES
C1C[C@@H]2[C@H]3C[C@@H](CN2C(=O)C1)[C@@H]4C[C@H](CCN4C3)O
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 |
| 萹蓄 |
all-grass of common knotgrass |
Herba Polygoni Avicularis |
| 柴胡 |
root of Chinese Thorowax |
Radix Bupleuri |
| 金雀儿 |
Scotch Broom |
Cytisus scoparius [Syn. Spartium scoparium] |
| 杏子 |
Apricot |
Prunus armeniaca |
7. 相关靶点
8. 相关疾病
