3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
93 99 0 1 0 0 0 0 0999 V2000
-4.9566 -0.5748 -1.1403 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4267 -0.6535 0.6698 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1911 1.8183 -2.0105 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.0005 1.9865 -1.1392 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2108 1.4910 1.7010 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6568 -1.4918 3.2776 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3663 0.8560 0.3574 N 0 0 2 0 0 0 0 0 0 0 0 0
3.7136 -1.1528 -0.1443 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9609 -1.0134 0.7710 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8635 0.0229 0.3913 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1088 0.5192 1.0128 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5347 0.2018 -0.3494 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8551 1.1826 0.4223 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3409 -1.4664 0.2510 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7055 -1.1121 -0.2505 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9065 -2.4389 0.0878 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2470 -0.2894 0.6309 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5344 -2.3774 -0.6061 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6615 -0.9931 -1.0363 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0612 -1.0241 -1.6483 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7365 1.3746 0.2398 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5320 -0.1661 -0.1814 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9650 2.1141 0.7910 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7912 -2.7879 0.8598 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3407 0.3531 -0.7479 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2769 2.3500 0.0159 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5970 -2.1470 -0.5664 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2348 1.1524 0.1547 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7023 1.3839 -0.1669 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4431 -1.1008 -2.5648 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7940 0.4910 -1.1395 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0464 -2.0112 -1.0308 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6365 -0.6685 -0.6150 C 0 0 2 0 0 0 0 0 0 0 0 0
8.9539 3.6378 0.4812 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8031 0.1973 -0.2892 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.8545 0.8796 -1.1643 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.8961 1.6089 -0.3157 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.2713 0.0637 1.5717 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.4254 0.7114 0.8029 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.7745 -0.9268 2.6169 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7588 -1.4838 1.7441 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6066 -0.1903 1.4432 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1592 0.6993 2.0959 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7321 0.4347 -1.4016 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0317 1.5875 -0.5805 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5142 2.0106 1.0522 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3486 -1.5866 -0.8360 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4508 -1.2248 0.8162 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7465 -2.5982 1.1621 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4632 -3.3117 -0.2739 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4959 -0.3376 1.7019 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9743 -3.2762 -0.3244 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6926 -2.4435 -1.6863 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7265 -0.1801 -1.8543 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5567 -1.9321 -2.0105 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1798 -0.8872 -2.2799 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7761 1.3579 1.3360 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1977 2.3170 -0.0793 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3130 -0.1964 -1.2564 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2019 -1.0062 0.0329 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2762 2.9424 0.5857 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1574 2.1093 1.8720 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7794 -3.0725 0.4846 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0896 -3.5881 0.6029 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8509 -2.7277 1.9517 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0314 2.4661 -1.0490 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2155 -3.1138 -0.9160 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5985 -2.1947 0.5312 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6183 1.1016 1.1820 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1018 1.2843 -0.5029 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2427 2.3063 0.0319 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0991 -2.0987 -2.8551 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3635 -0.9214 -3.1306 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2932 -0.3740 -2.9227 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8766 0.5452 -2.2325 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2126 1.4398 -0.7818 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6492 -2.8236 -0.6059 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1174 -2.1361 -2.1183 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6614 -0.6462 0.4843 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2896 4.4972 0.3431 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8679 3.8248 -0.0922 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2238 3.5851 1.5415 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2157 0.9650 0.2333 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3389 0.1483 -1.8221 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4866 2.5408 0.0916 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6663 0.8219 2.0875 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0815 -0.0584 0.3785 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7479 2.4737 -1.4451 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4116 -0.4378 3.3600 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3303 -1.7437 2.1445 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3758 1.1794 -1.5307 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6344 2.1688 2.0935 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9996 -2.1212 3.9346 H 0 0 0 0 0 0 0 0 0 0 0 0
1 33 1 0 0 0 0
1 35 1 0 0 0 0
2 35 1 0 0 0 0
2 38 1 0 0 0 0
3 36 1 0 0 0 0
3 88 1 0 0 0 0
4 37 1 0 0 0 0
4 91 1 0 0 0 0
5 39 1 0 0 0 0
5 92 1 0 0 0 0
6 40 1 0 0 0 0
6 93 1 0 0 0 0
7 11 1 0 0 0 0
7 17 1 0 0 0 0
7 23 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 16 1 0 0 0 0
8 20 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
9 41 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 42 1 0 0 0 0
11 13 1 0 0 0 0
11 43 1 0 0 0 0
12 15 1 0 0 0 0
12 21 1 0 0 0 0
12 44 1 0 0 0 0
13 45 1 0 0 0 0
13 46 1 0 0 0 0
14 17 1 0 0 0 0
14 24 1 0 0 0 0
14 47 1 0 0 0 0
15 18 1 0 0 0 0
15 19 1 0 0 0 0
15 48 1 0 0 0 0
16 18 1 0 0 0 0
16 49 1 0 0 0 0
16 50 1 0 0 0 0
17 22 1 0 0 0 0
17 51 1 0 0 0 0
18 52 1 0 0 0 0
18 53 1 0 0 0 0
19 25 1 0 0 0 0
19 27 1 0 0 0 0
19 30 1 0 0 0 0
20 54 1 0 0 0 0
20 55 1 0 0 0 0
20 56 1 0 0 0 0
21 29 1 0 0 0 0
21 57 1 0 0 0 0
21 58 1 0 0 0 0
22 28 1 0 0 0 0
22 59 1 0 0 0 0
22 60 1 0 0 0 0
23 26 1 0 0 0 0
23 61 1 0 0 0 0
23 62 1 0 0 0 0
24 63 1 0 0 0 0
24 64 1 0 0 0 0
24 65 1 0 0 0 0
25 29 2 0 0 0 0
25 31 1 0 0 0 0
26 28 1 0 0 0 0
26 34 1 0 0 0 0
26 66 1 0 0 0 0
27 32 1 0 0 0 0
27 67 1 0 0 0 0
27 68 1 0 0 0 0
28 69 1 0 0 0 0
28 70 1 0 0 0 0
29 71 1 0 0 0 0
30 72 1 0 0 0 0
30 73 1 0 0 0 0
30 74 1 0 0 0 0
31 33 1 0 0 0 0
31 75 1 0 0 0 0
31 76 1 0 0 0 0
32 33 1 0 0 0 0
32 77 1 0 0 0 0
32 78 1 0 0 0 0
33 79 1 0 0 0 0
34 80 1 0 0 0 0
34 81 1 0 0 0 0
34 82 1 0 0 0 0
35 36 1 0 0 0 0
35 83 1 0 0 0 0
36 37 1 0 0 0 0
36 84 1 0 0 0 0
37 39 1 0 0 0 0
37 85 1 0 0 0 0
38 39 1 0 0 0 0
38 40 1 0 0 0 0
38 86 1 0 0 0 0
39 87 1 0 0 0 0
40 89 1 0 0 0 0
40 90 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1S,2S,7S,10R,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]tetracos-4-en-7-yl]oxy]oxane-3,4,5-triol
4.2 InChl
InChI=1S/C33H53NO6/c1-17-5-8-24-18(2)27-25(34(24)15-17)14-23-21-7-6-19-13-20(9-11-32(19,3)22(21)10-12-33(23,27)4)39-31-30(38)29(37)28(36)26(16-35)40-31/h6,17-18,20-31,35-38H,5,7-16H2,1-4H3/t17-,18+,20-,21+,22-,23-,24+,25-,26+,27-,28+,29-,30+,31+,32-,33-/m0/s1
4.3 InChlKey
IDGKMGZVTKHZDA-OSCYGWHCSA-N
4.4 Canonical SMILES
CC1CCC2C(C3C(N2C1)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)O)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=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)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
