3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 63 0 1 0 0 0 0 0999 V2000
-0.4820 0.7779 -2.1675 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5771 1.2383 -0.3815 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6478 1.3998 1.7273 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5025 -0.0653 0.6497 N 0 0 2 0 0 0 0 0 0 0 0 0
-1.1347 -0.4853 1.1770 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0571 0.0797 0.1332 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3422 0.4996 1.3689 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8826 -1.8374 0.8530 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8986 -0.9068 -0.4778 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0502 1.0114 0.7585 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8121 1.9482 -0.5451 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0340 1.9261 0.9589 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1855 -0.2881 -0.9501 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3884 -1.5038 0.8949 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7545 0.9133 -0.9717 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2563 1.0260 -0.1995 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5152 -2.6192 -0.4101 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1420 1.6039 -1.2449 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4893 -0.6861 2.5795 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9509 -2.2383 -0.5821 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6034 0.2081 -0.7927 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1208 -3.2327 -0.3448 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1642 -1.4268 -0.7033 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3286 -2.6801 -0.9962 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2320 2.6569 -1.0234 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5520 1.2438 0.5175 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8816 1.4368 0.1723 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6245 0.5278 2.4310 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7195 -2.5468 1.6777 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3808 0.6370 1.7305 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7250 2.0434 0.9110 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4543 2.9378 -0.8510 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1743 2.3066 1.5139 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8556 2.5903 1.2488 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1190 -0.0855 -2.0278 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9959 -2.1076 0.2107 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7724 -1.7092 1.9030 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1253 1.8638 -0.8979 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6182 -2.0154 -1.3162 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2275 -3.4481 -0.5199 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9675 1.5626 -2.3288 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2031 0.2665 3.0375 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3893 -1.3374 2.5224 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1914 -1.1506 3.2834 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0298 -0.5165 -1.3760 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6460 0.0522 -1.0981 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0589 -3.9950 -1.1319 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0434 -3.7475 0.6084 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5083 -1.4501 0.3390 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0473 -1.3689 -1.3473 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6878 -3.5293 -0.4074 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3458 -2.9415 -2.0595 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6221 2.6533 -0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0802 2.4648 -1.6900 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8553 3.6601 -1.2477 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9398 2.4121 0.6648 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6056 1.4130 -0.6465 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1200 0.6331 0.8754 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 26 1 0 0 0 0
2 27 1 0 0 0 0
3 26 2 0 0 0 0
4 7 1 0 0 0 0
4 14 1 0 0 0 0
4 21 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 19 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 15 1 0 0 0 0
7 12 1 0 0 0 0
7 28 1 0 0 0 0
8 14 1 0 0 0 0
8 17 1 0 0 0 0
8 29 1 0 0 0 0
9 13 1 0 0 0 0
9 20 2 0 0 0 0
10 16 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 12 1 0 0 0 0
11 15 1 0 0 0 0
11 18 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 16 1 0 0 0 0
13 23 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
16 26 1 0 0 0 0
16 38 1 0 0 0 0
17 22 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 21 1 0 0 0 0
18 25 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 22 1 0 0 0 0
20 24 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
23 24 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
27 56 1 0 0 0 0
27 57 1 0 0 0 0
27 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (1R,2S,3R,5R,6S,10S,16R,17R)-2,6-dimethyl-20-oxo-8-azahexacyclo[11.5.1.11,5.02,10.03,8.016,19]icos-13(19)-ene-17-carboxylate
4.2 InChl
InChI=1S/C23H31NO3/c1-12-10-24-11-14-6-4-13-5-7-15-17(21(26)27-3)9-23(19(13)15)20(25)16(12)8-18(24)22(14,23)2/h12,14-18H,4-11H2,1-3H3/t12-,14-,15-,16-,17-,18-,22-,23+/m1/s1
4.3 InChlKey
UMIPHFQOKSWKPK-ZGIUMOQOSA-N
4.4 Canonical SMILES
CC1CN2CC3CCC4=C5C(CC4)C(CC56C3(C2CC1C6=O)C)C(=O)OC
4.5 lsomeric SMILES
C[C@@H]1CN2C[C@H]3CCC4=C5[C@H](CC4)[C@@H](C[C@]56[C@]3([C@H]2C[C@H]1C6=O)C)C(=O)OC
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
