3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
75 80 0 1 0 0 0 0 0999 V2000
-5.0258 1.8961 -1.4196 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2850 -2.2854 0.1620 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8298 -0.8962 -0.2029 N 0 0 1 0 0 0 0 0 0 0 0 0
-2.0196 -0.0852 0.5673 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8695 1.4625 0.5012 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3117 0.4413 0.5319 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4252 1.6807 0.0250 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2996 -0.6765 -0.0927 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6590 -0.6646 0.1269 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7286 0.3987 -0.0474 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5029 1.6628 0.4034 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4841 0.2540 0.3179 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8872 2.1789 -0.3789 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2711 2.9440 0.5017 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3324 1.7090 -0.1855 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7306 2.9507 0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9458 1.6140 -0.1718 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5404 -2.0994 0.4937 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4813 -0.8624 0.3797 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6453 0.2675 0.2149 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8637 -0.3440 -0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1661 -0.8093 -1.6274 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9078 -2.6790 0.1416 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0333 -1.7447 0.5725 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0495 0.1720 -0.4246 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4707 -2.1773 0.1403 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7660 2.8291 0.2902 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8394 -2.3233 -0.5329 C 0 0 1 0 0 0 0 0 0 0 0 0
6.7383 -1.1571 -0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4875 -3.6569 -0.1657 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0929 -0.3045 1.6452 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9792 1.8510 1.5238 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3755 0.4653 1.6304 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4094 1.6783 -1.0755 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6073 -0.8326 -0.9532 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4439 -1.6113 0.6320 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6592 0.4016 -1.1454 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5785 1.6449 1.5010 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4416 0.3206 1.4173 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8394 3.2588 -0.1843 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6070 2.0920 -1.4355 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2461 3.0039 1.5967 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2450 3.8317 0.1193 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8252 2.3632 0.5449 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7516 3.0800 -1.0649 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2142 3.8305 0.4612 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8774 1.6638 -1.2680 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4621 -2.0664 1.5887 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7585 -2.7898 0.1540 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5280 -0.9251 1.4753 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9203 -1.7373 0.0292 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7671 0.2445 1.3079 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6548 0.3073 0.3816 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0353 -0.3842 -1.0950 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7678 0.0900 -2.0996 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1249 -1.0258 -2.1074 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4921 -1.6307 -1.8963 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9786 -2.8844 -0.9334 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0348 -3.6529 0.6305 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0486 -1.6842 1.6677 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7027 0.9640 -0.0451 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9739 0.3096 -1.5111 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8348 -3.0049 -0.1998 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5727 -2.2762 1.2298 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7610 2.8445 -0.1621 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8831 2.8344 1.3789 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2979 3.7710 -0.0086 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9499 2.8355 -1.6595 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7008 -2.3041 -1.6226 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6891 -1.2053 -0.6768 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9788 -1.2132 0.9364 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9806 -1.6754 0.4616 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4572 -3.7667 -0.6626 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8547 -4.4946 -0.4769 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6494 -3.7383 0.9146 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 68 1 0 0 0 0
2 24 1 0 0 0 0
2 72 1 0 0 0 0
3 19 1 0 0 0 0
3 20 1 0 0 0 0
3 26 1 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 31 1 0 0 0 0
5 7 1 0 0 0 0
5 13 1 0 0 0 0
5 32 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 33 1 0 0 0 0
7 14 1 0 0 0 0
7 34 1 0 0 0 0
8 12 1 0 0 0 0
8 18 1 0 0 0 0
8 22 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 11 1 0 0 0 0
10 19 1 0 0 0 0
10 37 1 0 0 0 0
11 16 1 0 0 0 0
11 17 1 0 0 0 0
11 38 1 0 0 0 0
12 15 1 0 0 0 0
12 21 1 0 0 0 0
12 39 1 0 0 0 0
13 15 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 16 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 44 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 20 1 0 0 0 0
17 27 1 0 0 0 0
17 47 1 0 0 0 0
18 23 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
20 25 1 0 0 0 0
20 52 1 0 0 0 0
21 24 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
23 24 1 0 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
24 60 1 0 0 0 0
25 29 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
26 28 1 0 0 0 0
26 63 1 0 0 0 0
26 64 1 0 0 0 0
27 65 1 0 0 0 0
27 66 1 0 0 0 0
27 67 1 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
28 69 1 0 0 0 0
29 70 1 0 0 0 0
29 71 1 0 0 0 0
30 73 1 0 0 0 0
30 74 1 0 0 0 0
30 75 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2S,6R,9S,10R,11S,14R,15R,17R,18S,20S,23R,24S)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosane-17,20-diol
4.2 InChl
InChI=1S/C27H45NO2/c1-15-4-7-25-16(2)18-5-6-19-20(22(18)14-28(25)13-15)11-23-21(19)12-26(30)24-10-17(29)8-9-27(23,24)3/h15-26,29-30H,4-14H2,1-3H3/t15-,16-,17+,18-,19+,20-,21-,22-,23+,24-,25+,26-,27-/m1/s1
4.3 InChlKey
NEMWYOKGHGSVSC-QDLSVGECSA-N
4.4 Canonical SMILES
C[C@@H]1CC[C@H]2[C@@H]([C@H]3CC[C@H]4[C@H]([C@@H]3CN2C1)C[C@H]5[C@@H]4C[C@H]([C@@H]6[C@@]5(CC[C@@H](C6)O)C)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
