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
1.4089 0.1071 1.5932 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1380 -2.2409 0.3251 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1558 0.2731 0.3731 N 0 3 1 0 0 0 0 0 0 0 0 0
-1.4939 -0.6319 -0.0432 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2557 0.0449 -0.8498 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1116 1.0758 -0.9481 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7166 -1.3897 -0.9239 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0703 0.7915 0.0261 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6883 2.5001 -0.8732 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4356 -1.6439 0.0497 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7180 1.6908 0.3698 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2985 -0.7384 0.3888 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8377 -2.4260 -0.7827 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5875 2.7110 0.3370 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7515 -2.1598 0.4068 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2292 1.7674 -0.2274 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4560 1.3454 0.5545 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8109 -1.0622 0.1582 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8963 -0.0141 0.0661 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9216 0.1972 -1.7120 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3058 0.9682 -1.9613 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2944 -1.5180 -1.9319 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7526 0.9458 1.0628 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0979 3.2600 -0.8906 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2843 2.6778 -1.7789 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8577 -2.6340 -0.1603 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1099 -1.6765 1.0936 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3619 1.7854 -0.5125 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3309 1.8123 1.2699 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9084 -0.5422 1.2777 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9069 -0.5591 -0.5053 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4457 -2.4083 -1.6968 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4197 -3.4370 -0.7111 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9968 2.6621 1.2588 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0173 3.7186 0.2960 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5888 -2.8669 0.3831 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2138 -2.3501 1.3428 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9526 2.7806 0.0822 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4707 1.8075 -1.2971 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2624 2.0727 0.4103 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2292 1.3139 1.6269 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0893 0.2692 2.2684 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2193 0.0369 -0.9804 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7522 -0.3512 0.6618 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 42 1 0 0 0 0
2 18 2 0 0 0 0
3 5 1 0 0 0 0
3 11 1 0 0 0 0
3 12 1 0 0 0 0
4 8 1 0 0 0 0
4 10 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 9 1 0 0 0 0
6 21 1 0 0 0 0
7 10 1 0 0 0 0
7 13 1 0 0 0 0
7 22 1 0 0 0 0
8 16 1 0 0 0 0
8 23 1 0 0 0 0
9 14 1 0 0 0 0
9 24 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 14 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 15 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 17 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 19 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 19 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
M CHG 1 3 1
4. 国际命名与标识
4.1 IUPAC Name
(1R,2R,9S,13R,17S)-13-hydroxy-7-aza-13-azoniatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one
4.2 InChl
InChI=1S/C15H25N2O2/c18-14-7-1-6-13-12-5-3-9-17(19)8-2-4-11(15(12)17)10-16(13)14/h11-13,15,19H,1-10H2/q+1/t11-,12+,13+,15-,17+/m0/s1
4.3 InChlKey
OURDWVLTRGSQCP-JARXUMMXSA-N
4.4 Canonical SMILES
C1C[C@@H]2[C@H]3CCC[N@+]4([C@H]3[C@@H](CCC4)CN2C(=O)C1)O
4.5 lsomeric SMILES
-
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
