3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 67 0 1 0 0 0 0 0999 V2000
1.8748 0.9967 -0.4925 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0974 0.8080 0.7883 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5851 1.2722 -0.1560 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2537 1.5382 -0.4150 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8725 0.0610 0.0429 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2909 -1.3965 -0.3033 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5022 0.4369 -0.5659 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5385 -1.5169 0.6508 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6289 -0.5867 -0.2260 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0146 -0.1836 -0.8677 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9036 0.0532 1.6051 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1683 -2.4017 0.0618 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9893 -0.9824 1.9912 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6272 -0.5872 0.1006 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1890 -2.0318 -0.5496 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9097 1.8692 -0.1757 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3819 1.2775 -0.4453 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1361 0.8476 0.1436 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2562 2.2732 -0.7672 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6288 -1.5989 -1.8009 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1713 -1.1280 -0.4256 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0172 -0.4166 0.6946 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7829 1.3878 1.0456 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9622 -0.2702 -2.4159 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5362 -1.0187 1.0536 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8904 0.4139 1.4376 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4368 0.8838 -0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3618 0.4470 -1.6546 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9054 -2.5444 0.7358 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7678 -0.5592 0.8602 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0444 -0.2635 2.0489 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1291 1.0400 2.0229 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0296 -2.4883 1.1441 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4515 -3.4082 -0.2725 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7643 -0.5437 2.6277 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5377 -1.7936 2.5735 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8193 -0.8944 -0.9360 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1585 -2.1931 -1.6305 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9242 -2.7432 -0.1580 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1526 2.5825 -0.5232 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9455 1.9710 0.9145 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2588 1.5921 -1.0295 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0675 1.2540 1.1596 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5250 3.2720 -0.4016 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1531 2.3726 -1.8543 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1666 -2.5424 -1.9461 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2349 -0.7938 -2.2256 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7334 -1.6352 -2.4276 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9406 -2.1718 -0.6644 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0694 -0.8925 -1.0139 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6858 -1.2367 0.4223 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0142 -0.2638 1.7771 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9190 1.2135 1.6957 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1235 2.4132 1.2387 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1460 0.3114 -2.8503 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8923 0.1069 -2.8580 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8485 -1.3044 -2.7574 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3929 -1.6755 1.2470 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7095 -1.3804 1.6746 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0671 0.4780 2.5170 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2248 2.4525 -0.8546 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7931 0.1855 1.0600 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 18 1 0 0 0 0
2 26 1 0 0 0 0
2 62 1 0 0 0 0
3 27 2 0 0 0 0
4 18 1 0 0 0 0
4 27 1 0 0 0 0
4 61 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 20 1 0 0 0 0
7 9 1 0 0 0 0
7 16 1 0 0 0 0
7 28 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
8 29 1 0 0 0 0
9 10 1 0 0 0 0
9 15 1 0 0 0 0
9 30 1 0 0 0 0
10 17 1 0 0 0 0
10 21 1 0 0 0 0
10 24 1 0 0 0 0
11 13 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 15 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 18 1 0 0 0 0
14 22 1 0 0 0 0
14 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 19 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 19 1 0 0 0 0
17 23 1 0 0 0 0
17 42 1 0 0 0 0
18 43 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 25 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 27 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
23 26 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
24 55 1 0 0 0 0
24 56 1 0 0 0 0
24 57 1 0 0 0 0
25 26 1 0 0 0 0
25 58 1 0 0 0 0
25 59 1 0 0 0 0
26 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2R,5R,7S,10S,11S,14R,15R,16S,20S)-7-hydroxy-10,14-dimethyl-21-oxa-19-azahexacyclo[13.6.2.01,14.02,11.05,10.016,20]tricosan-18-one
4.2 InChl
InChI=1S/C23H35NO3/c1-21-8-5-14(25)11-13(21)3-4-18-17(21)6-9-22(2)16-7-10-23(18,22)27-20-15(16)12-19(26)24-20/h13-18,20,25H,3-12H2,1-2H3,(H,24,26)/t13-,14+,15+,16-,17+,18-,20+,21+,22-,23+/m1/s1
4.3 InChlKey
ZQUKJJYESYKDCV-KAQXNYKNSA-N
4.4 Canonical SMILES
C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@]35CC[C@@H]4[C@@H]6CC(=O)N[C@H]6O5)C)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
