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
1.1701 -0.1697 3.0245 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8596 -0.5950 -2.9235 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1463 1.9740 -0.2077 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6515 0.4991 1.5097 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8190 -2.4061 0.2045 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1220 2.7216 0.9201 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3777 1.3795 -0.1402 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3611 -1.7495 -0.0774 N 0 0 2 0 0 0 0 0 0 0 0 0
-0.9366 0.2341 -0.5918 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5646 0.7466 -0.5607 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8502 0.9968 0.4337 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0089 -1.1675 0.0626 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5950 -0.8013 1.5180 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3012 0.7322 0.8069 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9246 -0.5130 1.6445 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3728 0.5038 1.8201 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3373 0.5742 0.2269 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4721 0.3589 -2.0589 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5591 -0.0021 -1.4898 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7900 0.7427 0.4163 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7778 -0.3787 -0.6226 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8053 -1.7532 1.3582 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4596 -0.9571 0.5004 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7752 0.9334 -1.2071 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5530 -1.7657 0.0155 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9748 0.2143 -2.2666 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2822 1.3444 1.1759 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4187 -3.1385 0.3674 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7260 -3.7935 -0.0456 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7988 -0.1185 -4.2594 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4816 2.1615 -0.4274 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6826 -3.8167 0.2047 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9591 3.5194 1.7534 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7055 3.4898 -1.0845 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5407 1.7939 -0.8979 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7260 2.0812 0.3352 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2954 -1.8485 -0.4082 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8755 -1.5765 2.2403 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0825 1.6563 1.3564 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1806 0.2976 2.5261 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7751 1.2739 2.3167 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2048 1.3750 -2.3858 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1555 -0.8928 -1.9695 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8715 0.6761 -2.2941 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6822 -0.3961 -1.2408 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5431 -1.8625 2.1668 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2008 -2.6664 1.4405 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5240 -1.1411 1.5808 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4191 -1.2849 0.0822 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6710 2.0125 -1.3804 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8380 0.7003 -1.3519 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9815 -2.3739 -0.6974 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2643 -0.8418 -2.3239 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2616 0.6245 -3.2428 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0719 1.1365 2.2297 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3238 1.0534 0.9873 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8960 -0.9248 3.5729 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2891 -3.2287 1.4521 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6058 -3.7060 -0.1021 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2840 0.9544 2.2859 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5764 -3.4332 0.5413 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9378 -3.6362 -1.1088 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6632 -4.8749 0.1195 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2643 0.8351 -4.3152 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7930 -0.0269 -4.7036 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2396 -0.8506 -4.8494 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6739 -4.2529 0.3576 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3022 -4.1719 -0.7583 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0347 -4.1579 1.0171 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7908 4.5701 1.5026 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7068 3.3655 2.8069 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0123 3.2807 1.5771 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1861 3.5192 -2.0457 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7754 3.6310 -1.2620 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3517 4.2907 -0.4305 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 57 1 0 0 0 0
2 18 1 0 0 0 0
2 30 1 0 0 0 0
3 20 1 0 0 0 0
3 31 1 0 0 0 0
4 20 1 0 0 0 0
4 60 1 0 0 0 0
5 25 1 0 0 0 0
5 32 1 0 0 0 0
6 27 1 0 0 0 0
6 33 1 0 0 0 0
7 31 2 0 0 0 0
8 12 1 0 0 0 0
8 23 1 0 0 0 0
8 28 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 18 1 0 0 0 0
10 14 1 0 0 0 0
10 19 1 0 0 0 0
10 35 1 0 0 0 0
11 16 1 0 0 0 0
11 17 1 0 0 0 0
11 36 1 0 0 0 0
12 13 1 0 0 0 0
12 37 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
13 38 1 0 0 0 0
14 15 1 0 0 0 0
14 20 1 0 0 0 0
14 39 1 0 0 0 0
15 22 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 23 1 0 0 0 0
17 24 1 0 0 0 0
17 27 1 0 0 0 0
18 26 1 0 0 0 0
18 42 1 0 0 0 0
19 21 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 21 1 0 0 0 0
21 25 1 0 0 0 0
21 45 1 0 0 0 0
22 25 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
24 26 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
25 52 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
27 55 1 0 0 0 0
27 56 1 0 0 0 0
28 29 1 0 0 0 0
28 58 1 0 0 0 0
28 59 1 0 0 0 0
29 61 1 0 0 0 0
29 62 1 0 0 0 0
29 63 1 0 0 0 0
30 64 1 0 0 0 0
30 65 1 0 0 0 0
30 66 1 0 0 0 0
31 34 1 0 0 0 0
32 67 1 0 0 0 0
32 68 1 0 0 0 0
32 69 1 0 0 0 0
33 70 1 0 0 0 0
33 71 1 0 0 0 0
33 72 1 0 0 0 0
34 73 1 0 0 0 0
34 74 1 0 0 0 0
34 75 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,2R,3S,4R,5R,6S,8S,9S,10R,13S,16S,17R)-11-ethyl-4,8-dihydroxy-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate
4.2 InChl
InChI=1S/C26H41NO7/c1-6-27-12-23(13-31-3)8-7-20(33-5)25-16-9-15-18(32-4)11-24(29,17(22(25)27)10-19(23)25)21(16)26(15,30)34-14(2)28/h15-22,29-30H,6-13H2,1-5H3/t15-,16-,17+,18+,19-,20+,21+,22-,23+,24+,25-,26-/m1/s1
4.3 InChlKey
ZWGYXEIDNHKIGM-UMDLMHHNSA-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@]6(O)OC(=O)C)OC)O)OC)COC
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
