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
-4.2898 1.6825 -1.8388 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1744 -2.1845 0.3141 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9690 -0.7666 0.8612 N 0 0 2 0 0 0 0 0 0 0 0 0
-1.9099 0.0498 0.4099 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6938 1.3871 -0.3302 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4408 0.4313 -0.0975 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3036 1.7513 0.1719 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1959 -0.6767 -0.0521 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5445 -0.6645 0.3467 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8350 0.4690 0.5364 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6160 1.6648 -0.0710 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3768 0.3263 0.2153 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8334 2.3549 -0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4198 2.9137 -0.4877 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1890 1.7275 -0.4198 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8479 2.9984 0.0745 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0631 1.7124 0.4768 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4379 -1.9383 0.8197 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6053 -0.8422 0.3188 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7669 0.3382 0.2941 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7395 -0.3063 -0.1002 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0908 -1.1211 -1.5311 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8075 -2.5771 0.5777 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9542 -1.5768 0.7258 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1756 0.0783 -1.1706 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6809 -2.0486 0.7439 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1419 2.1530 1.9481 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1201 -2.3977 -0.6897 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9250 -1.2467 -1.3026 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9338 -3.6913 -0.7038 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0547 0.2898 1.4771 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6372 1.2361 -1.4154 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5684 0.3141 -1.1856 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3469 1.9438 1.2547 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5283 -1.4982 -0.3608 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2876 -1.0648 1.3339 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7163 0.6241 1.6173 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6930 1.4877 -1.1538 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3840 0.5147 1.3016 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8408 2.6136 1.0260 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6738 3.2834 -0.6003 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1096 3.8530 -0.2939 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4566 2.7806 -1.5755 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9915 2.3867 -0.0674 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3927 3.7981 -0.4406 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7795 3.2842 1.1303 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6191 2.4621 -0.1027 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3649 -1.6713 1.8824 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6565 -2.6864 0.6378 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0668 -1.6490 0.8306 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6061 -1.0930 -0.7484 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7037 0.3882 0.8683 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5451 0.4031 0.1300 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8470 -0.5217 -1.1696 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8386 -0.3044 -2.2095 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0225 -1.5557 -1.9036 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3188 -1.8878 -1.6573 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8448 -3.0433 -0.4143 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9547 -3.4041 1.2837 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0630 -1.3018 1.7820 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8234 0.8896 -1.5240 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3035 0.0638 -1.8335 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0615 -2.8569 1.1533 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5649 -2.0062 1.3946 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1816 2.1472 2.2942 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5696 1.4982 2.6113 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7758 3.1757 2.0770 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2021 2.5921 -2.1708 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2287 -2.5654 -1.3073 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1305 -1.4491 -2.3603 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8974 -1.1607 -0.8009 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3023 -2.9816 0.8561 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2256 -3.9547 -1.7259 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3476 -4.5223 -0.2975 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8460 -3.5958 -0.1052 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
(1S,2R,6R,9S,10R,11R,14S,15S,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-VWJLJWALSA-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
