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
-0.3696 1.6845 -1.9291 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0044 2.1851 0.5455 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0919 -0.4638 0.6104 N 0 0 2 0 0 0 0 0 0 0 0 0
1.3802 0.5652 0.1439 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3769 -0.1200 -0.6410 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1857 -1.0846 -0.9003 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8667 1.3405 -0.6281 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9824 -0.8609 0.1080 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2965 1.5299 0.3540 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7127 -2.5299 -0.9313 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0134 2.3148 -0.3139 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5918 -1.8490 0.5851 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2210 0.4497 0.8546 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4800 -2.8655 0.3397 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1529 -1.8070 -0.1922 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7774 1.9073 0.9374 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3848 -1.3969 0.5875 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6935 1.0112 0.3240 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7923 -0.0107 0.1459 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0716 -0.2311 -1.4880 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2054 -0.8679 -1.9051 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6386 -1.0773 1.1279 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6933 2.5470 0.2557 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0213 1.4081 1.3955 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0901 -3.2550 -1.0928 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3883 -2.6394 -1.7904 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7083 2.3486 -1.1640 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6324 3.3383 -0.2099 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3617 -1.9661 -0.1896 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0631 -2.0880 1.5464 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7064 0.1904 1.8036 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9784 0.3470 0.0660 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9152 -3.8677 0.2507 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8000 -2.8937 1.1990 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3818 -1.8036 -1.2655 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8919 -2.8352 0.0803 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1581 2.0594 1.8289 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6562 2.5518 1.0553 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2008 -2.1034 0.4003 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1750 -1.4127 1.6637 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0845 1.5403 -2.5722 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0818 -0.0083 -0.9115 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6616 0.3126 0.7298 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 41 1 0 0 0 0
2 18 2 0 0 0 0
3 5 1 0 0 0 0
3 12 1 0 0 0 0
3 13 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 18 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 20 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 21 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
8 15 1 0 0 0 0
8 22 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 14 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 16 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 14 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 16 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 17 1 0 0 0 0
15 35 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 42 1 0 0 0 0
19 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2R,9R,17R)-9-hydroxy-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one
4.2 InChl
InChI=1S/C15H24N2O2/c18-13-6-1-5-12-11-4-2-8-16-9-3-7-15(19,14(11)16)10-17(12)13/h11-12,14,19H,1-10H2/t11-,12-,14-,15-/m1/s1
4.3 InChlKey
VQYBAEAOOJBSTR-QHSBEEBCSA-N
4.4 Canonical SMILES
C1CC2C3CCCN4C3C(CCC4)(CN2C(=O)C1)O
4.5 lsomeric SMILES
C1C[C@@H]2[C@H]3CCCN4[C@H]3[C@@](CCC4)(CN2C(=O)C1)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 |
| 伏毛山豆根 |
Hirsute Euchresta |
Euchresta strigillosa |
| 槐花 |
flower bud of Japanese pagodatree |
flos Sophorae |
| 苦参 |
root of Lightyellow sophora |
Radix Sophorae flavescentis |
| 木天蓼 |
Silvervine Actinidia |
Actinidia polygama |
| 南方菟丝子 |
South Dodder Seed |
Cuscuta australis |
| 南鹤虱 |
Fructus Carotae |
- |
| 三小叶山豆根 |
Trifoliate Euchresta |
Euchresta japonica |
| 山豆根 |
Vietmese Sophora Root |
Radix Sophorae Tonkinensis |
| 菟丝子 |
Dodder Seed |
Semen Cuseutae;Semen Cuseutae |
7. 相关靶点
8. 相关疾病
