3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
70 75 0 1 0 0 0 0 0999 V2000
-1.5555 -2.2525 -1.3609 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7525 2.3344 1.4125 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6695 -0.1736 -0.9051 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4649 -0.4334 2.1945 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1165 1.6021 -1.2052 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6486 -0.9301 0.9130 N 0 0 2 0 0 0 0 0 0 0 0 0
1.2735 0.6997 -0.3847 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2219 1.1711 -0.6236 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8989 0.0214 -1.6560 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2710 -0.5440 0.5389 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5286 -1.5558 -0.3829 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2352 0.1111 -1.1238 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9942 -1.2677 -0.4678 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1533 -1.3282 -1.7822 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4145 -0.2546 -1.4113 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1115 1.9347 0.0920 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9456 1.7799 0.6085 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3036 1.0691 0.7201 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5865 0.7149 -0.7322 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7269 -1.4598 0.8814 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5509 -1.2395 -0.2088 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1389 1.0793 -1.1398 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1819 -0.1838 1.6087 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6283 1.7888 0.0915 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0873 -0.8684 -2.6591 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6769 -1.9842 1.9224 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0803 -2.1478 2.4789 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9635 3.7245 1.6077 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8936 0.4010 -1.1373 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3406 -1.1511 3.4101 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9421 -0.6576 -1.2997 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1841 1.9586 -1.3914 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7572 0.6383 -2.5511 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7130 -0.3403 1.4568 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6817 -2.5956 -0.0719 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2054 0.0257 -2.2168 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7965 -2.1721 -2.0430 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4224 -1.2887 -2.5952 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8723 2.7442 -0.6139 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4032 1.6910 1.5491 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1039 2.8512 0.4305 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0684 1.7411 1.1256 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7368 1.6274 -1.3272 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1024 -2.0526 1.5631 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6067 -2.1000 0.7190 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3848 -2.2704 -0.5475 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5949 -1.1970 0.1247 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0216 1.7431 -2.0071 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2177 0.9120 -1.0257 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4778 0.0392 2.4208 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9757 1.2875 1.0029 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1020 2.7774 0.1314 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6892 -1.8541 -2.9152 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1644 -0.9945 -2.4988 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9540 -0.2219 -3.5338 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3694 -3.1321 -0.9899 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3194 -2.9431 1.5299 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0203 -1.7105 2.7573 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5120 -1.1869 2.7797 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7575 -2.6341 1.7699 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0487 -2.7845 3.3702 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5848 3.9830 2.6010 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4075 4.3159 0.8732 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0252 3.9819 1.5820 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7772 -0.5715 4.1482 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8691 -2.1259 3.2552 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3451 -1.3205 3.8082 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6985 -1.2906 -2.1565 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0084 -1.2543 -0.3864 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9117 -0.1843 -1.4788 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 56 1 0 0 0 0
2 16 1 0 0 0 0
2 28 1 0 0 0 0
3 19 1 0 0 0 0
3 29 1 0 0 0 0
4 23 1 0 0 0 0
4 30 1 0 0 0 0
5 29 2 0 0 0 0
6 10 1 0 0 0 0
6 21 1 0 0 0 0
6 26 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 16 1 0 0 0 0
8 12 1 0 0 0 0
8 17 1 0 0 0 0
8 32 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
9 33 1 0 0 0 0
10 11 1 0 0 0 0
10 34 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 35 1 0 0 0 0
12 13 1 0 0 0 0
12 19 1 0 0 0 0
12 36 1 0 0 0 0
13 20 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 21 1 0 0 0 0
15 22 1 0 0 0 0
15 25 1 0 0 0 0
16 24 1 0 0 0 0
16 39 1 0 0 0 0
17 18 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 19 1 0 0 0 0
18 23 1 0 0 0 0
18 42 1 0 0 0 0
19 43 1 0 0 0 0
20 23 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
22 24 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
23 50 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
26 27 1 0 0 0 0
26 57 1 0 0 0 0
26 58 1 0 0 0 0
27 59 1 0 0 0 0
27 60 1 0 0 0 0
27 61 1 0 0 0 0
28 62 1 0 0 0 0
28 63 1 0 0 0 0
28 64 1 0 0 0 0
29 31 1 0 0 0 0
30 65 1 0 0 0 0
30 66 1 0 0 0 0
30 67 1 0 0 0 0
31 68 1 0 0 0 0
31 69 1 0 0 0 0
31 70 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,2R,3R,4S,5R,6S,8S,9S,10R,13R,16S,17R)-11-ethyl-8-hydroxy-6,16-dimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate
4.2 InChl
InChI=1S/C25H39NO5/c1-6-26-12-23(3)8-7-19(30-5)25-15-9-14-17(29-4)11-24(28,16(22(25)26)10-18(23)25)20(15)21(14)31-13(2)27/h14-22,28H,6-12H2,1-5H3/t14-,15-,16+,17+,18-,19+,20-,21+,22-,23+,24+,25-/m1/s1
4.3 InChlKey
VYNDUGHWSKLKFB-YNLINXDKSA-N
4.4 Canonical SMILES
CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@H]([C@H]31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC(=O)C)OC)O)OC)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
