3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
71 76 0 1 0 0 0 0 0999 V2000
-4.0076 1.2616 1.9216 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5523 -0.7960 -2.1259 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3178 -0.0759 -1.0086 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4369 -1.5173 0.4136 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1566 1.5070 -0.3251 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8402 0.1045 0.1514 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0989 1.0448 0.4630 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6180 1.8230 -0.8449 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1648 1.2879 -1.1060 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0911 -0.3445 1.2910 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5208 0.5389 0.7718 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1850 2.7178 0.6079 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1123 -1.0952 -0.8375 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8868 -0.0305 -0.6475 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5545 -0.5404 0.7940 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0148 2.5554 -0.8383 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0612 3.5814 -0.2778 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5463 -1.8467 -0.0341 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4554 -0.9343 1.1872 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5612 -1.4662 -1.1619 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5431 0.8154 -0.3452 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5708 -0.0225 1.8198 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9916 -1.7148 -0.5954 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5883 -0.3016 -0.4504 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1456 -0.7999 -0.0444 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0206 -0.1760 1.3500 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2889 -3.3005 0.3967 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5998 -0.7758 -0.5151 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8317 -1.4996 -0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8704 1.6364 1.3659 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8737 1.3717 -1.8082 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9181 2.8746 -0.8937 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9617 1.2373 -2.1828 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0605 0.3754 2.1172 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2662 -1.2840 1.7311 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7421 2.3978 1.4921 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6756 3.2975 0.9566 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5993 -1.9932 -0.4741 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4857 -0.8247 -1.2810 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6918 -1.6330 0.7649 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5039 2.9091 -1.7518 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8041 2.3635 -0.1026 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5739 4.3693 0.2808 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4759 4.0446 -1.0802 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2809 -1.1653 1.8773 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5571 -1.1381 1.7797 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9760 -0.6797 -1.7983 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5269 -2.3144 -1.8648 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0750 0.9431 -1.3234 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0662 1.7619 -0.1554 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4378 -0.5568 2.7690 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3887 1.0338 2.0431 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4355 -0.4473 -1.9502 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6661 -2.4133 -0.0827 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0124 -2.0117 -1.6521 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2657 -0.1024 -1.2890 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2118 -0.2775 0.4531 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8180 -1.8481 -0.0105 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5557 -0.7837 2.0899 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4993 0.8124 1.3676 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4675 1.0084 2.6900 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5539 -1.6161 -2.6487 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2683 -3.4272 0.7741 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9764 -3.6055 1.1938 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4264 -3.9934 -0.4409 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6696 -1.2207 -1.5164 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9500 0.2621 -0.5906 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1146 -2.4828 0.4734 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2217 -0.4773 -0.0470 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9597 -1.9688 -0.9908 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4377 -2.0566 0.7114 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 61 1 0 0 0 0
2 13 1 0 0 0 0
2 62 1 0 0 0 0
3 14 1 0 0 0 0
3 25 1 0 0 0 0
3 53 1 0 0 0 0
4 28 1 0 0 0 0
4 29 1 0 0 0 0
4 68 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
5 12 1 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 13 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 30 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 14 1 0 0 0 0
9 16 1 0 0 0 0
9 33 1 0 0 0 0
10 15 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 19 1 0 0 0 0
11 21 1 0 0 0 0
12 17 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 20 1 0 0 0 0
13 38 1 0 0 0 0
14 15 1 0 0 0 0
14 39 1 0 0 0 0
15 22 1 0 0 0 0
15 40 1 0 0 0 0
16 17 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
18 23 1 0 0 0 0
18 27 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 24 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 26 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
23 24 1 0 0 0 0
23 54 1 0 0 0 0
23 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 28 1 0 0 0 0
25 58 1 0 0 0 0
26 59 1 0 0 0 0
26 60 1 0 0 0 0
27 63 1 0 0 0 0
27 64 1 0 0 0 0
27 65 1 0 0 0 0
28 66 1 0 0 0 0
28 67 1 0 0 0 0
29 69 1 0 0 0 0
29 70 1 0 0 0 0
29 71 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2R,4R,8R,9S,11R,14S,16R,17R,19S)-19-methyl-11-(methylaminomethyl)-10-azahexacyclo[17.3.1.02,16.04,8.04,16.09,14]tricosane-1,17-diol
4.2 InChl
InChI=1S/C25H42N2O2/c1-22-8-4-10-24(29,15-22)19-12-23-9-3-5-18(23)21-16(6-7-17(27-21)14-26-2)11-25(19,23)20(28)13-22/h16-21,26-29H,3-15H2,1-2H3/t16-,17+,18-,19-,20+,21-,22-,23+,24+,25-/m0/s1
4.3 InChlKey
RCASWXADBKICPD-ZSQYDUFNSA-N
4.4 Canonical SMILES
C[C@@]12CCC[C@@](C1)([C@@H]3C[C@@]45[C@]3(C[C@@H]6CC[C@@H](N[C@@H]6[C@@H]4CCC5)CNC)[C@@H](C2)O)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
