3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 52 0 1 0 0 0 0 0999 V2000
-2.2418 0.3162 0.6831 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7297 -1.5474 0.1330 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8238 1.3370 -0.6514 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8548 0.6808 0.7219 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9611 0.7785 0.2356 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9357 -2.9640 -0.7760 N 0 0 1 0 0 0 0 0 0 0 0 0
-1.8840 -1.4988 -0.9496 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6600 -3.1268 0.6646 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6736 -0.9610 0.2531 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4643 -2.0113 1.3491 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3879 -1.1206 -0.9416 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1420 -2.9237 0.8351 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3237 -1.5423 0.3519 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2145 -3.5446 -1.1763 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9059 1.3878 0.1500 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3702 -0.3629 0.3573 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2989 2.6216 0.7036 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8137 -0.5770 0.0971 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2201 3.8047 0.0681 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6726 0.3653 -0.3333 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7412 4.1128 -1.3079 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5730 4.9802 0.7548 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1128 -0.0047 -0.5944 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3278 1.8002 -0.6277 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3204 -1.1703 -1.8999 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9304 -4.1201 1.0402 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7479 -0.9455 0.0236 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4399 -2.4007 1.6652 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9666 -1.6122 2.2392 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1101 -1.5894 -1.8019 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2679 -0.0407 -1.0928 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1425 -3.0518 1.8871 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3998 -3.7070 0.2874 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0770 -0.8297 1.1492 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3901 -3.3680 -2.2432 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0750 -3.1569 -0.6220 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1892 -4.6312 -1.0388 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8616 2.5155 1.6940 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1643 -1.5966 0.2406 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9754 4.6366 -1.8908 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0095 3.2241 -1.8822 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6225 4.7587 -1.2414 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2856 5.8071 0.8412 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2253 4.7358 1.7641 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7069 5.3252 0.1804 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3144 -1.0607 -0.3855 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3678 0.1893 -1.6417 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6966 2.4511 0.1712 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2561 1.9727 -0.7467 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7929 2.1149 -1.5686 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8768 0.5286 0.0243 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 15 1 0 0 0 0
2 13 1 0 0 0 0
2 16 1 0 0 0 0
3 15 2 0 0 0 0
4 16 2 0 0 0 0
5 23 1 0 0 0 0
5 51 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 14 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 25 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 26 1 0 0 0 0
9 10 1 0 0 0 0
9 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 13 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 13 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
17 19 2 0 0 0 0
17 38 1 0 0 0 0
18 20 2 0 0 0 0
18 39 1 0 0 0 0
19 21 1 0 0 0 0
19 22 1 0 0 0 0
20 23 1 0 0 0 0
20 24 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,3R,5R,6R)-8-methyl-6-(3-methylbut-2-enoyloxy)-8-azabicyclo[3.2.1]octan-3-yl] (E)-4-hydroxy-3-methylbut-2-enoate
4.2 InChl
InChI=1S/C18H27NO5/c1-11(2)5-17(21)24-16-8-13-7-14(9-15(16)19(13)4)23-18(22)6-12(3)10-20/h5-6,13-16,20H,7-10H2,1-4H3/b12-6+/t13-,14+,15+,16+/m0/s1
4.3 InChlKey
IIIIUNUEKKQHPF-ASOCZDCUSA-N
4.4 Canonical SMILES
CC(=CC(=O)O[C@@H]1C[C@@H]2C[C@H](C[C@H]1N2C)OC(=O)/C=C(\C)/CO)C
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
