3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 75 0 1 0 0 0 0 0999 V2000
4.2212 1.3551 0.5074 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1044 0.0667 -2.5704 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9721 1.5391 -1.5159 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2926 2.7891 -0.7158 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0943 -2.0865 1.8909 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9292 0.9552 0.7303 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9332 -2.1609 0.1110 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0994 -1.3216 -0.8820 N 0 0 2 0 0 0 0 0 0 0 0 0
0.9919 -0.0466 1.0133 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7376 1.1854 0.4081 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7996 -0.8246 -0.3471 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0893 0.3123 -1.1691 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3961 0.3099 1.6457 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1031 0.6188 0.0342 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4532 0.9927 0.7558 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3945 0.4932 -0.7055 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9797 1.5611 -0.8844 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9640 0.1143 1.1673 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8629 -0.7061 2.1616 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1379 -0.3069 -1.1402 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1480 -0.9205 2.2226 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5659 -0.8729 1.6334 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7668 0.6272 1.4602 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2066 0.0158 2.4381 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2977 -0.7500 -0.9467 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6210 -1.6137 0.2845 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9802 -2.2695 -1.9797 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3957 1.0272 -2.7626 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1633 3.9047 -0.8650 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2947 -2.9987 -2.1957 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3418 2.2990 0.9630 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9070 -3.2881 -0.7475 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8060 2.0108 1.1246 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1517 -1.6915 -0.2014 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2007 0.9929 2.4866 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3434 2.0810 0.7962 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6553 1.7130 -1.7331 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6565 -0.7015 1.0107 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3164 -0.6797 3.1115 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9782 0.2168 -2.0876 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1312 -0.7632 -1.2106 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6512 -1.8758 2.0307 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2075 -0.8141 3.3138 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2992 -1.3002 2.3265 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8102 1.0913 2.4567 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7975 -0.5539 3.1643 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0270 1.0075 2.8691 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8697 -1.4216 -1.6999 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2856 -0.4703 -1.3315 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9151 -2.4525 0.3341 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1690 -0.8529 -2.7198 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6925 -1.7909 -2.9201 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2161 -3.0193 -1.7428 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6036 -2.4524 2.6339 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1028 1.7696 -3.5146 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4920 1.0217 -2.7882 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0289 0.0714 -3.1366 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5834 4.8128 -0.6775 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9899 3.8724 -0.1500 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5516 3.9536 -1.8872 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6968 -3.3970 -1.2577 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0529 -2.3652 -2.6662 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1351 -3.8487 -2.8687 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2257 2.4939 0.3497 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6115 2.4407 2.0141 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5571 3.0039 0.6739 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9276 -3.6724 -0.8321 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5641 -3.0222 -1.7514 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2807 -4.0832 -0.3307 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 18 1 0 0 0 0
2 12 1 0 0 0 0
2 51 1 0 0 0 0
3 16 1 0 0 0 0
3 28 1 0 0 0 0
4 17 1 0 0 0 0
4 29 1 0 0 0 0
5 19 1 0 0 0 0
5 54 1 0 0 0 0
6 23 1 0 0 0 0
6 31 1 0 0 0 0
7 26 1 0 0 0 0
7 32 1 0 0 0 0
8 11 1 0 0 0 0
8 20 1 0 0 0 0
8 27 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
9 19 1 0 0 0 0
10 14 1 0 0 0 0
10 17 1 0 0 0 0
10 33 1 0 0 0 0
11 12 1 0 0 0 0
11 34 1 0 0 0 0
12 16 1 0 0 0 0
12 17 1 0 0 0 0
13 15 1 0 0 0 0
13 21 1 0 0 0 0
13 35 1 0 0 0 0
14 18 1 0 0 0 0
14 20 1 0 0 0 0
15 16 1 0 0 0 0
15 23 1 0 0 0 0
15 36 1 0 0 0 0
16 25 1 0 0 0 0
17 37 1 0 0 0 0
18 24 1 0 0 0 0
18 38 1 0 0 0 0
19 24 1 0 0 0 0
19 39 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
21 22 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
22 23 1 0 0 0 0
22 26 1 0 0 0 0
22 44 1 0 0 0 0
23 45 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
25 26 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
26 50 1 0 0 0 0
27 30 1 0 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
28 55 1 0 0 0 0
28 56 1 0 0 0 0
28 57 1 0 0 0 0
29 58 1 0 0 0 0
29 59 1 0 0 0 0
29 60 1 0 0 0 0
30 61 1 0 0 0 0
30 62 1 0 0 0 0
30 63 1 0 0 0 0
31 64 1 0 0 0 0
31 65 1 0 0 0 0
31 66 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
4. 国际命名与标识
4.1 IUPAC Name
(1S,2S,4S,6S,9S,10S,11R,13S,14R,15S,16R,17R,18R,19S)-8-ethyl-11,13,15,19-tetramethoxy-5-oxa-8-azaheptacyclo[8.7.2.114,17.01,9.04,6.06,18.011,16]icosane-2,10-diol
4.2 InChl
InChI=1S/C24H37NO7/c1-6-25-10-21-15(32-21)8-14(26)23-12-7-11-13(28-2)9-22(31-5,16(12)17(11)29-3)24(27,20(23)25)19(30-4)18(21)23/h11-20,26-27H,6-10H2,1-5H3/t11-,12-,13+,14+,15+,16-,17+,18-,19+,20+,21+,22-,23+,24-/m1/s1
4.3 InChlKey
IZMBKFDWTPMEPU-WJEQGVALSA-N
4.4 Canonical SMILES
CCN1C[C@@]23[C@@H](O2)C[C@@H]([C@@]45[C@@H]3[C@@H]([C@@]([C@H]41)([C@]6(C[C@@H]([C@H]7C[C@@H]5[C@@H]6[C@H]7OC)OC)OC)O)OC)O
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
