3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 50 0 1 0 0 0 0 0999 V2000
1.9533 1.3332 0.3860 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0460 0.6231 1.0033 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6712 -1.5017 -0.3401 N 0 0 1 0 0 0 0 0 0 0 0 0
0.5148 -1.3762 0.4138 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9034 -0.8962 0.7511 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2120 -0.5776 -0.7209 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9893 0.6270 0.9277 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4201 1.3924 -0.2839 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0059 0.9289 -0.6154 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2637 -2.8333 -0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7480 -0.6173 -0.6559 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2144 -2.8955 -0.3867 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4029 1.0475 1.3686 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1216 -1.4086 -0.2042 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4289 2.9111 -0.0593 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4962 1.1133 0.3060 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0281 0.4827 0.3444 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6309 -0.0495 -0.6732 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4070 -1.9317 -0.2801 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1000 3.6287 -1.2724 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1243 -1.3477 1.3252 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2007 -1.3632 1.7035 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8567 -0.9324 -1.6964 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3395 0.8619 1.7850 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0423 1.1712 -1.1598 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3230 1.3811 -1.5644 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4593 -3.5075 0.8339 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8947 -3.1521 -0.8429 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1596 -0.2807 -1.6170 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3518 -3.3217 -1.3859 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7490 -3.5272 0.3342 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3459 2.0322 1.8506 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7365 0.3713 2.1676 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4654 -1.6428 0.8107 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5814 -2.1542 -0.8669 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1550 3.1876 0.8262 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4501 3.2625 0.1177 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3915 2.0373 -0.2753 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4522 1.2223 0.8360 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6940 -0.1466 -0.9310 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1385 0.2157 -1.6182 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1374 -2.2641 0.7269 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1494 -2.7184 -0.9949 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4977 -1.8237 -0.2907 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1859 3.5381 -1.3706 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3705 3.2751 -2.1956 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1122 4.7003 -1.1877 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 17 1 0 0 0 0
2 17 2 0 0 0 0
3 5 1 0 0 0 0
3 12 1 0 0 0 0
3 14 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
4 21 1 0 0 0 0
5 7 1 0 0 0 0
5 22 1 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 23 1 0 0 0 0
7 8 1 0 0 0 0
7 13 1 0 0 0 0
7 24 1 0 0 0 0
8 9 1 0 0 0 0
8 15 1 0 0 0 0
8 25 1 0 0 0 0
9 26 1 0 0 0 0
10 12 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 17 1 0 0 0 0
11 19 1 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 16 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 18 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 20 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 18 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,9R,10R,11R,14S,15R,16R)-10-ethyl-14-methyl-12-oxa-4-azatetracyclo[7.6.1.04,16.011,15]hexadecan-13-one
4.2 InChl
InChI=1S/C17H27NO2/c1-3-11-12-6-4-5-8-18-9-7-13(15(12)18)14-10(2)17(19)20-16(11)14/h10-16H,3-9H2,1-2H3/t10-,11+,12+,13-,14-,15+,16+/m0/s1
4.3 InChlKey
ROIHYOJMCBKEER-FGBMJVKNSA-N
4.4 Canonical SMILES
CCC1C2CCCCN3C2C(CC3)C4C1OC(=O)C4C
4.5 lsomeric SMILES
CC[C@@H]1[C@H]2CCCCN3[C@H]2[C@@H](CC3)[C@H]4[C@@H]1OC(=O)[C@H]4C
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
