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
-1.8285 -1.2531 2.0163 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9243 1.5465 -2.1948 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7916 -0.4775 -0.1284 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3676 2.5505 0.3865 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3150 -2.4919 -1.1310 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6080 0.7506 1.0637 N 0 0 2 0 0 0 0 0 0 0 0 0
1.2229 -0.3139 -0.7193 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2596 -0.3965 -1.2766 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7101 -1.6759 -0.1073 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2277 0.5185 0.5872 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3627 -0.4071 1.4931 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3617 -0.8852 -0.3046 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1446 -0.3452 1.1273 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8871 -1.8337 1.1934 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2238 -1.5759 0.2561 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1587 0.1769 -1.8758 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8529 0.9297 -1.8253 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2375 1.0958 -1.1791 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6460 -0.3498 -0.9430 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7742 1.0458 1.3821 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4021 -0.4601 1.3321 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0362 -1.2721 -1.0188 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1238 1.8838 0.1409 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6611 0.0431 -1.6591 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7635 -2.9143 0.8073 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6602 1.6787 2.1894 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0868 2.1170 2.4737 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2224 1.8188 -3.5557 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5497 -1.6044 -0.3221 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1787 3.7055 1.1855 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7263 -1.6046 0.6062 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2410 -1.1080 -2.1159 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5311 -2.5116 -0.7939 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7549 1.4909 0.4250 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4843 -0.1824 2.5589 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4169 -1.9804 -0.2973 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4631 -2.2036 2.0451 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0980 -2.5797 1.0613 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9083 -0.4500 -2.7447 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2468 1.8152 -1.6363 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9621 0.8433 -2.9138 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9340 1.6041 -1.8554 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8118 -0.8229 -1.9216 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1197 1.6373 2.0363 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6870 0.9162 1.9822 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1558 -0.8547 2.3264 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4694 -0.2093 1.3644 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8868 -2.0787 -1.7493 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1103 -1.2582 -0.7931 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3537 2.6546 0.0055 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0514 0.8862 -1.0765 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1878 0.1129 -2.6188 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5964 -3.7280 0.0925 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8418 -2.8519 0.9952 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2952 -3.2050 1.7516 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6592 -0.9615 2.9286 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0833 2.5796 1.9464 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2196 1.2498 3.0968 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6836 1.3224 2.9321 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5926 2.4593 1.5643 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0799 2.9547 3.1798 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9360 2.8550 -3.7589 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6429 1.1742 -4.2242 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2909 1.7249 -3.7642 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7543 3.4546 2.1619 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5426 4.4337 0.6724 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1562 4.1676 1.3503 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3789 -1.5949 1.6423 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3167 -2.5110 0.4444 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3572 -0.7357 0.4033 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
[(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-UHJCDWJLSA-N
4.4 Canonical SMILES
CCN1CC2(CCC(C34C2CC(C31)C5(CC(C6CC4C5C6OC(=O)C)OC)O)OC)C
4.5 lsomeric SMILES
CCN1C[C@@]2(CC[C@@H](C34[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
4.6 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
