3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 52 0 1 0 0 0 0 0999 V2000
3.0017 0.4300 -0.0437 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0706 2.2844 2.0420 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0250 -1.5928 -0.4882 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5349 -0.6472 -0.9276 N 0 0 1 0 0 0 0 0 0 0 0 0
-1.2403 -0.1488 -0.3760 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3129 -1.3442 -0.0091 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0121 -0.8075 0.5685 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5170 0.7320 0.8823 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4918 0.6287 -1.5186 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7697 -0.0696 -0.5591 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9512 1.0648 -1.1966 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9920 -2.3739 0.8982 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7954 0.0667 1.8140 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4351 1.9143 0.5580 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2343 1.1535 1.5851 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1924 -1.6719 -0.0982 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4767 0.4450 -1.2398 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2776 -2.8474 0.2348 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7282 1.4198 -0.0853 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6258 1.5925 -2.4709 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0513 -0.4433 -0.0696 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2716 0.2148 0.4997 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0695 -1.8870 -0.9365 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6311 -1.6572 0.8859 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0390 0.1365 1.6436 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0453 1.5225 -1.8257 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4633 -0.0179 -2.4085 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9748 -0.7947 -1.3602 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9265 1.9194 -0.5114 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2181 -1.9628 1.8872 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3268 -3.2306 1.0575 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7340 0.5329 2.1321 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4437 -0.5434 2.6534 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9325 2.6298 -0.1029 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6779 2.4695 1.4724 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0583 -2.0712 -0.6411 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5798 -1.2506 0.8366 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1083 1.0040 -2.1075 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4354 0.0292 -1.5760 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0386 -3.4001 -0.6826 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8001 -3.5456 0.8986 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3451 0.9322 0.6794 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3072 2.2768 -0.4484 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0484 2.4170 -2.9026 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7146 0.8070 -3.2289 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6313 1.9680 -2.2539 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5357 1.0883 -0.1016 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0864 0.5029 1.5376 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1077 -0.4899 0.4773 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 21 1 0 0 0 0
2 15 2 0 0 0 0
3 21 2 0 0 0 0
4 5 1 0 0 0 0
4 16 1 0 0 0 0
4 17 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
6 7 1 0 0 0 0
6 12 1 0 0 0 0
6 23 1 0 0 0 0
7 10 1 0 0 0 0
7 13 1 0 0 0 0
7 24 1 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
8 25 1 0 0 0 0
9 11 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 11 1 0 0 0 0
10 28 1 0 0 0 0
11 20 1 0 0 0 0
11 29 1 0 0 0 0
12 18 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 19 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
16 18 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 19 1 0 0 0 0
17 38 1 0 0 0 0
17 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
20 44 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 22 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,2R,10S,13S,14R,15S)-15-methyl-11-oxo-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-14-yl] acetate
4.2 InChl
InChI=1S/C18H27NO3/c1-11-10-18-14-5-3-7-19(18)8-4-6-15(18)16(21)9-13(14)17(11)22-12(2)20/h11,13-15,17H,3-10H2,1-2H3/t11-,13-,14+,15+,17+,18+/m0/s1
4.3 InChlKey
UYCTWNLAFGDBDF-AFPVLIRGSA-N
4.4 Canonical SMILES
C[C@H]1C[C@]23[C@@H]4CCCN2CCC[C@@H]3C(=O)C[C@@H]4[C@@H]1OC(=O)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
