3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
105110 0 1 0 0 0 0 0999 V2000
2.0186 -1.8106 0.8534 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2100 -0.1432 0.0449 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8937 1.3408 -0.5926 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0775 -2.2659 0.0504 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4615 -0.9129 0.4533 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4381 0.8711 -1.4420 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.5504 2.1774 0.8291 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6888 3.9707 -0.5483 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0886 -1.2636 -0.2246 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5619 -1.0195 0.6265 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1698 -1.6781 0.8705 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0569 -1.3735 -0.8208 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6772 0.0106 0.2319 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4981 -0.5786 1.4084 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6706 -1.2553 -1.6679 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5031 -0.8206 -0.7800 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1068 -0.7297 -1.8391 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7364 -1.5663 1.4669 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0992 -2.2707 -0.1608 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6629 0.3515 1.9084 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9985 -1.2443 0.6285 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5462 0.6414 -0.8747 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6588 -1.4950 2.2806 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5667 -1.0156 2.5318 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5142 0.5150 0.9284 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1212 -2.9069 -1.1276 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4906 0.8986 0.7064 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4493 -1.2596 -1.8913 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6113 1.5861 -0.3354 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1029 1.5627 2.7006 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6208 -0.4151 2.8561 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9142 -1.1014 -1.4345 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1609 -0.4637 -3.1698 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6161 0.1044 0.0656 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.2848 0.3203 -1.1156 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3058 -1.0541 -0.6615 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.7796 0.7117 0.0696 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8090 -0.8090 -0.8149 C 0 0 1 0 0 0 0 0 0 0 0 0
7.2876 1.6596 -0.6429 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0473 0.5766 -1.4214 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.1721 2.1206 0.4582 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4190 3.0261 -1.3093 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3407 2.5776 1.6593 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9639 3.0614 -0.7311 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3461 1.3691 -0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3079 -2.7637 0.7918 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0212 0.8000 0.6006 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6490 -2.2855 -2.0487 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0227 -0.7092 -2.3605 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4599 0.2766 -0.7964 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1152 0.3623 -1.7737 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4103 -0.9641 -2.8627 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6498 -2.6495 1.6134 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7975 -1.1168 2.4644 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7840 -3.2905 0.0832 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6570 -2.3181 -1.1025 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6183 -2.1456 0.6287 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5528 -0.4388 1.1160 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9016 1.2017 -1.5631 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0442 -0.1253 -1.4786 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2861 -1.8160 3.1067 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8992 -0.9745 3.5635 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9685 1.0842 0.1755 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0523 0.7148 1.9012 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5085 0.9703 0.9892 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8860 -3.4276 -0.5432 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1799 -3.4275 -0.9386 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3430 -3.0830 -2.1868 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1837 1.6566 1.0987 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3425 -2.3222 -2.1282 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2274 1.9238 -1.1777 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1369 2.4803 0.0828 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8980 2.2796 2.9369 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3268 2.0989 2.1465 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6644 1.2558 3.6562 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1207 -0.7362 3.7751 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0396 -1.3084 2.3813 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4601 0.2225 3.1578 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1795 -1.7829 -0.6209 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5613 -1.4161 -2.2655 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9943 0.6012 -2.9785 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9965 -0.5488 -3.8740 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2881 -0.8588 -3.6927 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9409 0.1530 1.1125 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1486 1.0271 -1.9264 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8550 -1.1669 -1.6557 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9118 -0.0419 0.8452 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2620 -1.5853 -1.4411 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6608 1.7525 0.3850 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6880 0.5656 -2.4587 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5279 -2.9788 -0.4337 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9934 3.0106 -2.3183 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4631 3.3488 -1.3614 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0781 -0.2608 1.0613 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6219 3.5931 1.9616 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2671 2.5664 1.4414 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5229 1.9359 2.5296 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3117 4.0689 -0.4683 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9064 3.1511 -1.0069 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5349 2.7880 -1.6244 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8804 0.1621 -1.9392 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7819 4.8308 -0.9923 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3906 1.6371 0.1695 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2565 0.3071 0.2283 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1712 1.5408 -1.0879 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 19 1 0 0 0 0
2 27 1 0 0 0 0
2 34 1 0 0 0 0
3 34 1 0 0 0 0
3 39 1 0 0 0 0
4 36 1 0 0 0 0
4 91 1 0 0 0 0
5 38 1 0 0 0 0
5 94 1 0 0 0 0
6 40 1 0 0 0 0
6101 1 0 0 0 0
7 41 1 0 0 0 0
7 45 1 0 0 0 0
8 42 1 0 0 0 0
8102 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
9 15 1 0 0 0 0
9 19 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 18 1 0 0 0 0
10 25 1 0 0 0 0
11 23 1 0 0 0 0
11 46 1 0 0 0 0
12 16 1 0 0 0 0
12 17 1 0 0 0 0
12 26 1 0 0 0 0
13 14 1 0 0 0 0
13 22 1 0 0 0 0
13 47 1 0 0 0 0
14 20 1 0 0 0 0
14 24 1 0 0 0 0
15 17 1 0 0 0 0
15 48 1 0 0 0 0
15 49 1 0 0 0 0
16 21 1 0 0 0 0
16 28 1 0 0 0 0
16 50 1 0 0 0 0
17 51 1 0 0 0 0
17 52 1 0 0 0 0
18 21 1 0 0 0 0
18 53 1 0 0 0 0
18 54 1 0 0 0 0
19 55 1 0 0 0 0
19 56 1 0 0 0 0
20 27 1 0 0 0 0
20 30 1 0 0 0 0
20 31 1 0 0 0 0
21 57 1 0 0 0 0
21 58 1 0 0 0 0
22 29 1 0 0 0 0
22 59 1 0 0 0 0
22 60 1 0 0 0 0
23 24 2 0 0 0 0
23 61 1 0 0 0 0
24 62 1 0 0 0 0
25 63 1 0 0 0 0
25 64 1 0 0 0 0
25 65 1 0 0 0 0
26 66 1 0 0 0 0
26 67 1 0 0 0 0
26 68 1 0 0 0 0
27 29 1 0 0 0 0
27 69 1 0 0 0 0
28 32 1 0 0 0 0
28 33 1 0 0 0 0
28 70 1 0 0 0 0
29 71 1 0 0 0 0
29 72 1 0 0 0 0
30 73 1 0 0 0 0
30 74 1 0 0 0 0
30 75 1 0 0 0 0
31 76 1 0 0 0 0
31 77 1 0 0 0 0
31 78 1 0 0 0 0
32 35 1 0 0 0 0
32 79 1 0 0 0 0
32 80 1 0 0 0 0
33 81 1 0 0 0 0
33 82 1 0 0 0 0
33 83 1 0 0 0 0
34 36 1 0 0 0 0
34 84 1 0 0 0 0
35 37 2 0 0 0 0
35 85 1 0 0 0 0
36 38 1 0 0 0 0
36 86 1 0 0 0 0
37 41 1 0 0 0 0
37 87 1 0 0 0 0
38 40 1 0 0 0 0
38 88 1 0 0 0 0
39 40 1 0 0 0 0
39 42 1 0 0 0 0
39 89 1 0 0 0 0
40 90 1 0 0 0 0
41 43 1 0 0 0 0
41 44 1 0 0 0 0
42 92 1 0 0 0 0
42 93 1 0 0 0 0
43 95 1 0 0 0 0
43 96 1 0 0 0 0
43 97 1 0 0 0 0
44 98 1 0 0 0 0
44 99 1 0 0 0 0
44100 1 0 0 0 0
45103 1 0 0 0 0
45104 1 0 0 0 0
45105 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[[(1R,4S,5S,8R,9R,12S,13S,16S)-8-[(E,2R)-6-methoxy-6-methylhept-4-en-2-yl]-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-yl]oxy]oxane-3,4,5-triol
4.2 InChl
InChI=1S/C37H60O8/c1-22(10-9-15-32(2,3)42-8)23-13-16-35(7)25-14-17-37-26(36(25,21-43-37)19-18-34(23,35)6)11-12-27(33(37,4)5)45-31-30(41)29(40)28(39)24(20-38)44-31/h9,14-15,17,22-31,38-41H,10-13,16,18-21H2,1-8H3/b15-9+/t22-,23-,24-,25+,26+,27+,28-,29-,30-,31+,34-,35+,36+,37-/m1/s1
4.3 InChlKey
MQGABSJZVJOSCX-JFMWXBCMSA-N
4.4 Canonical SMILES
CC(CC=CC(C)(C)OC)C1CCC2(C1(CCC34C2C=CC5(C3CCC(C5(C)C)OC6C(C(C(C(O6)CO)O)O)O)OC4)C)C
4.5 lsomeric SMILES
C[C@H](C/C=C/C(C)(C)OC)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2C=C[C@]5([C@H]3CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@@H]([C@@H]([C@H](O6)CO)O)O)O)OC4)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
