3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 64 0 1 0 0 0 0 0999 V2000
-0.1318 1.2669 -1.6192 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7173 -1.4656 0.8201 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7448 0.6327 0.5067 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5723 -3.7420 0.9567 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9224 0.6126 1.2247 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7732 1.1144 0.1979 N 0 0 1 0 0 0 0 0 0 0 0 0
-0.5827 0.8115 -0.3166 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7611 -0.7051 -0.1828 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7984 1.6593 0.0711 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0732 -1.0879 -0.8567 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4988 -0.1951 0.1366 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6039 -1.1939 -0.6269 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8019 0.7830 0.8477 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9728 1.9428 -0.9949 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2161 -0.4308 -0.0451 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3767 2.9862 0.7099 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5128 -2.5480 -0.8814 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7634 3.4288 -0.7057 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9433 -0.1914 -0.3516 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6506 3.8644 -0.3187 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0571 1.5410 1.2926 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2989 -2.6922 0.3953 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6008 -1.5525 -0.2838 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4340 -3.6031 -1.0111 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8050 2.1078 0.1038 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0687 -1.1857 -0.1813 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0025 0.0983 0.6078 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8953 -2.2564 0.5048 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8444 -0.9808 0.8807 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3058 1.9148 -0.8707 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0651 -0.6898 -1.8799 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5224 -0.5203 1.1880 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8104 -2.2203 -0.3167 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7350 -1.1177 -1.7123 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3263 0.4137 1.7668 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8973 1.8115 -1.5594 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0169 -0.1908 -0.7477 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7549 2.8296 1.5985 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2587 3.5458 1.0365 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2340 -2.6800 -1.6993 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0551 4.0039 -1.5939 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4592 3.7370 0.0860 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0345 0.1857 -1.3755 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2624 3.9316 -1.2277 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5916 4.8869 0.0754 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7975 2.3439 1.9904 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7231 0.8672 1.8454 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3795 -2.1771 -1.1546 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2809 -2.0969 0.6141 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8309 -3.6838 -0.1016 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7824 -3.4021 -1.8666 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8876 -4.5887 -1.1674 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2017 2.7810 -0.5093 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6416 2.7109 0.4779 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2583 1.3489 -0.5364 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4785 -0.9535 -1.1710 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5523 -2.4345 1.5300 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9464 -1.9541 0.5625 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8425 -3.2015 -0.0449 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 14 1 0 0 0 0
2 15 1 0 0 0 0
2 22 1 0 0 0 0
3 19 1 0 0 0 0
3 27 1 0 0 0 0
4 22 2 0 0 0 0
5 27 2 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 14 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 29 1 0 0 0 0
9 13 1 0 0 0 0
9 16 1 0 0 0 0
9 30 1 0 0 0 0
10 15 1 0 0 0 0
10 17 1 0 0 0 0
10 31 1 0 0 0 0
11 12 1 0 0 0 0
11 19 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 15 1 0 0 0 0
13 21 1 0 0 0 0
13 35 1 0 0 0 0
14 18 1 0 0 0 0
14 36 1 0 0 0 0
15 37 1 0 0 0 0
16 20 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 22 1 0 0 0 0
17 24 1 0 0 0 0
17 40 1 0 0 0 0
18 20 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 23 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
21 25 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
23 26 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
24 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
26 27 1 0 0 0 0
26 28 1 0 0 0 0
26 56 1 0 0 0 0
28 57 1 0 0 0 0
28 58 1 0 0 0 0
28 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,3S,5R,6S,7R,10S,11R,12R,16S)-11-ethyl-7-methyl-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-9,17-dioxa-2-azapentacyclo[10.5.0.01,5.02,16.06,10]heptadecan-8-one
4.2 InChl
InChI=1S/C22H31NO5/c1-4-12-13-6-5-7-17-23-15(16-8-10(2)20(24)26-16)9-14(22(13,23)28-17)18-11(3)21(25)27-19(12)18/h10-19H,4-9H2,1-3H3/t10-,11+,12+,13+,14+,15-,16-,17-,18+,19-,22-/m0/s1
4.3 InChlKey
RRHMLMRBONYJOT-SVRYCYPKSA-N
4.4 Canonical SMILES
CCC1C2CCCC3N4C2(O3)C(CC4C5CC(C(=O)O5)C)C6C1OC(=O)C6C
4.5 lsomeric SMILES
CC[C@@H]1[C@H]2CCC[C@H]3N4[C@@]2(O3)[C@H](C[C@H]4[C@@H]5C[C@@H](C(=O)O5)C)[C@@H]6[C@H]1OC(=O)[C@@H]6C
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
