3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
74 79 0 1 0 0 0 0 0999 V2000
-7.8251 -0.6855 0.0116 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7260 -0.4986 -0.0685 N 0 0 2 0 0 0 0 0 0 0 0 0
0.7492 1.0700 0.0404 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1625 -0.2455 -0.5305 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1018 1.1062 -0.7228 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5155 -0.3889 -0.8725 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2018 -0.6046 0.0682 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2011 0.5570 -0.2451 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3220 -1.2282 -0.3917 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3241 1.7911 -0.0765 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2135 2.2067 -0.3343 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6482 0.2474 0.2912 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4417 0.7652 -0.2992 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6403 1.9401 0.1805 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7192 -1.9452 -0.4731 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0960 -1.1135 -0.3341 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9361 1.0462 1.5785 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1353 -2.2584 0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6534 1.3367 -0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5608 -1.6560 -0.3733 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6279 0.8752 0.6536 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6281 3.1500 -0.6934 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5457 -1.4792 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6638 0.2081 1.8410 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7942 -1.6539 0.5519 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5625 -0.3225 0.4606 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1142 0.9885 0.1132 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5088 -0.3787 -0.4356 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7138 -2.8295 0.2277 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0017 -0.1128 -1.6142 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9437 1.5081 -1.7340 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7184 -0.5909 -1.9337 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0951 -0.7202 1.1509 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2834 0.6054 -1.3430 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4407 -1.5670 0.6437 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1942 -2.1201 -1.0137 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1876 1.9416 0.9980 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2551 2.3217 -1.4252 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1479 3.1631 0.0622 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8015 0.8211 -1.3377 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6512 2.0390 1.2702 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2845 2.7374 -0.2068 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0543 -2.7591 -0.1611 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7069 -1.9318 -1.5706 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0634 -0.9966 -1.4289 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2497 2.0300 1.9459 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0167 0.8038 2.1173 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6882 0.3189 1.8987 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4724 -3.1826 -0.4800 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1318 -2.4586 1.0826 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5440 1.4897 -1.2627 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4310 2.2994 0.2938 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8744 -1.6523 -1.4256 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9914 -2.5780 -0.2054 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2843 0.9026 1.6956 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1781 1.8053 0.4732 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5091 3.6011 -0.2259 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8224 3.0691 -1.7681 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7843 3.8332 -0.5525 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8274 -2.4151 -0.4917 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6660 -1.6828 1.0790 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4470 1.1943 2.2647 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6367 -0.0910 2.2406 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9321 -0.4906 2.2535 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4477 -1.7750 1.5878 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0494 -0.2421 -0.5198 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3576 -0.2930 1.2148 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3088 1.0298 1.1918 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7661 1.7571 -0.3209 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5314 -0.3425 -1.5315 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0937 -2.7670 -0.7977 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5727 -2.8491 0.9067 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1806 -3.7800 0.3339 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4155 0.0186 -0.3067 H 0 0 0 0 0 0 0 0 0 0 0 0
1 28 1 0 0 0 0
1 74 1 0 0 0 0
2 6 1 0 0 0 0
2 13 1 0 0 0 0
2 20 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 11 1 0 0 0 0
3 17 1 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
4 30 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 31 1 0 0 0 0
6 9 1 0 0 0 0
6 32 1 0 0 0 0
7 8 1 0 0 0 0
7 15 1 0 0 0 0
7 33 1 0 0 0 0
8 12 1 0 0 0 0
8 14 1 0 0 0 0
8 34 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 13 1 0 0 0 0
10 22 1 0 0 0 0
10 37 1 0 0 0 0
11 14 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 16 1 0 0 0 0
12 19 1 0 0 0 0
12 24 1 0 0 0 0
13 21 1 0 0 0 0
13 40 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 18 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 18 1 0 0 0 0
16 23 1 0 0 0 0
16 45 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 27 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
20 25 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
21 26 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
22 57 1 0 0 0 0
22 58 1 0 0 0 0
22 59 1 0 0 0 0
23 28 1 0 0 0 0
23 60 1 0 0 0 0
23 61 1 0 0 0 0
24 62 1 0 0 0 0
24 63 1 0 0 0 0
24 64 1 0 0 0 0
25 26 1 0 0 0 0
25 29 1 0 0 0 0
25 65 1 0 0 0 0
26 66 1 0 0 0 0
26 67 1 0 0 0 0
27 28 1 0 0 0 0
27 68 1 0 0 0 0
27 69 1 0 0 0 0
28 70 1 0 0 0 0
29 71 1 0 0 0 0
29 72 1 0 0 0 0
29 73 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2R,5S,7S,10S,11S,14S,15R,16S,17R,20S,23S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracosan-7-ol
4.2 InChl
InChI=1S/C27H45NO/c1-16-5-8-23-17(2)25-24(28(23)15-16)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h16-25,29H,5-15H2,1-4H3/t16-,17+,18-,19-,20+,21-,22-,23+,24-,25-,26-,27-/m0/s1
4.3 InChlKey
JALVTHFTYRPDMB-HRRTYWNUSA-N
4.4 Canonical SMILES
CC1CCC2C(C3C(N2C1)CC4C3(CCC5C4CCC6C5(CCC(C6)O)C)C)C
4.5 lsomeric SMILES
C[C@H]1CC[C@@H]2[C@H]([C@H]3[C@@H](N2C1)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)C
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
