3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
82 88 0 1 0 0 0 0 0999 V2000
2.5906 -2.0903 0.7015 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6031 0.5937 0.5427 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9506 2.2569 0.0092 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3851 1.8266 -0.3095 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8575 1.0202 -0.3520 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0792 -1.8085 0.0933 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9427 -1.4016 0.1192 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9976 1.2744 0.7377 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2745 -1.3055 -0.2847 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7578 -1.2544 -0.1088 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2031 -0.2404 0.2708 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1402 -0.0326 0.5556 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1933 -0.4029 1.3060 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9287 -2.0570 -1.4078 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8513 -2.0306 -1.0225 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1790 -0.0413 -0.9357 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4336 1.0520 0.5935 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1553 0.7729 1.3927 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1491 -1.1709 0.3271 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3403 -1.4661 -1.4918 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4601 -2.3855 -0.3256 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9415 -0.7559 1.5293 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9373 0.8553 1.8396 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7535 -0.2537 -0.7622 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0927 -1.2891 2.5457 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4820 0.6249 -0.6395 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5107 1.7535 0.7449 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4398 0.9820 -0.1851 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5478 2.0130 -0.1391 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6986 0.1035 -0.7735 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6446 1.1413 -0.3607 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7471 0.5503 -0.2964 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6870 -0.5267 0.2504 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.0120 -0.5259 -0.5113 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5605 1.8589 -1.1286 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.6056 0.8815 -0.5794 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.0533 3.3006 -1.1595 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9525 -1.8228 -0.7856 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8749 0.6300 -0.2789 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3972 -1.8681 -2.3470 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9622 -3.1374 -1.2362 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3248 -2.9605 -1.3590 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6581 -1.4388 -1.9241 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6733 0.5497 -1.7139 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0500 1.7431 1.1749 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1574 1.5776 -0.3297 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7204 1.7379 1.6744 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4033 0.2553 2.3235 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9937 -1.5625 0.9123 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7176 -1.4792 -2.5200 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0142 -2.0778 -0.8802 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1371 -2.8598 -1.0466 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2619 -3.1425 0.4428 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5124 -1.6673 1.3228 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2450 -1.0067 2.3361 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6342 -0.0086 1.9292 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2862 1.4498 2.4899 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7684 0.5335 2.4829 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4702 -0.8413 -1.3483 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9786 0.0766 -1.4622 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6603 -0.7444 3.3072 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8434 -1.6110 3.0177 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6521 -2.1950 2.3021 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6981 2.2115 0.1704 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0656 2.5698 1.2234 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7194 1.6623 -1.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0920 2.1449 0.8423 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1321 2.7339 -0.8489 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9924 -0.8736 -1.1148 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4593 0.2840 -1.3229 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8590 -0.3886 1.3242 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8135 -0.8888 -1.5301 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2826 1.5706 -2.1508 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5039 0.8998 -1.2047 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8892 -1.9400 -0.8513 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2980 3.9450 -1.6232 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9825 3.3918 -1.7297 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2125 3.6951 -0.1504 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5429 2.0749 0.6574 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5826 -0.9887 -1.1042 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5169 -2.3257 -1.6548 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5908 -2.5424 -0.2648 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 10 1 0 0 0 0
2 28 1 0 0 0 0
2 32 1 0 0 0 0
3 29 1 0 0 0 0
3 31 1 0 0 0 0
4 32 1 0 0 0 0
4 35 1 0 0 0 0
5 31 2 0 0 0 0
6 33 1 0 0 0 0
6 75 1 0 0 0 0
7 34 1 0 0 0 0
7 38 1 0 0 0 0
8 36 1 0 0 0 0
8 79 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
10 12 1 0 0 0 0
10 15 1 0 0 0 0
11 16 1 0 0 0 0
11 17 1 0 0 0 0
11 22 1 0 0 0 0
12 13 1 0 0 0 0
12 18 1 0 0 0 0
12 39 1 0 0 0 0
13 19 1 0 0 0 0
13 23 1 0 0 0 0
13 25 1 0 0 0 0
14 20 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 21 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 20 1 0 0 0 0
16 26 1 0 0 0 0
16 44 1 0 0 0 0
17 18 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 21 1 0 0 0 0
19 24 1 0 0 0 0
19 49 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
23 27 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
24 28 1 0 0 0 0
24 59 1 0 0 0 0
24 60 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
25 63 1 0 0 0 0
26 29 1 0 0 0 0
26 30 2 0 0 0 0
27 28 1 0 0 0 0
27 64 1 0 0 0 0
27 65 1 0 0 0 0
28 66 1 0 0 0 0
29 67 1 0 0 0 0
29 68 1 0 0 0 0
30 31 1 0 0 0 0
30 69 1 0 0 0 0
32 33 1 0 0 0 0
32 70 1 0 0 0 0
33 34 1 0 0 0 0
33 71 1 0 0 0 0
34 36 1 0 0 0 0
34 72 1 0 0 0 0
35 36 1 0 0 0 0
35 37 1 0 0 0 0
35 73 1 0 0 0 0
36 74 1 0 0 0 0
37 76 1 0 0 0 0
37 77 1 0 0 0 0
37 78 1 0 0 0 0
38 80 1 0 0 0 0
38 81 1 0 0 0 0
38 82 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[(1S,3R,6R,7R,10R,11S,14S,16R)-14-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-7,11-dimethyl-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-6-yl]-2H-furan-5-one
4.2 InChl
InChI=1S/C30H44O8/c1-16-23(32)25(34-4)24(33)26(36-16)37-19-6-9-27(2)18(14-19)5-11-29-21(27)8-10-28(3)20(7-12-30(28,29)38-29)17-13-22(31)35-15-17/h13,16,18-21,23-26,32-33H,5-12,14-15H2,1-4H3/t16-,18-,19+,20-,21-,23+,24-,25+,26+,27+,28-,29+,30-/m1/s1
4.3 InChlKey
ZIZPCWNXFYPMNP-QMBFAAFNSA-N
4.4 Canonical SMILES
CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC45C3CCC6(C4(O5)CCC6C7=CC(=O)OC7)C)C)O)OC)O
4.5 lsomeric SMILES
C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@]45[C@@H]3CC[C@]6([C@]4(O5)CC[C@@H]6C7=CC(=O)OC7)C)C)O)OC)O
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
