3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
89 92 0 1 0 0 0 0 0999 V2000
-6.1526 3.6650 -0.2406 Br 0 0 0 0 0 0 0 0 0 0 0 0
-1.4061 -1.3215 0.2405 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7714 -2.1042 -0.1042 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0042 0.8544 -0.2725 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3005 -3.9267 -2.1231 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8296 1.9277 0.4280 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2767 1.4048 -0.1932 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8009 -0.6460 -0.3632 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6334 -2.4437 -0.2231 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9548 -2.7230 -1.7117 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8253 -1.4597 0.1301 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4554 -0.1521 0.6419 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4689 -2.9111 -1.8916 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2519 -1.7407 -1.3102 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7846 -3.6483 0.7158 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9841 -0.3027 0.6217 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1075 -3.2476 1.8690 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2795 -2.6049 1.1453 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6490 2.1430 -0.3075 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6986 1.0367 0.7327 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4322 -1.5998 -2.6242 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1805 1.9713 -0.3525 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9214 0.0866 2.0602 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9159 -1.4969 1.9107 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5078 2.2853 -0.0257 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5631 1.1447 0.3608 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0177 -0.3726 2.3705 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6062 2.4559 -1.5423 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6757 1.7253 -0.7161 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1478 2.7629 -1.6275 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1280 3.0222 0.8409 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4397 1.0224 1.8841 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7498 1.5381 -1.9041 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5924 0.5423 -0.4724 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0867 3.5776 0.6677 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2249 -1.5137 2.2062 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3833 0.7098 0.8292 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5507 0.3390 -1.6494 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1561 -2.2841 0.7721 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7839 -3.8437 -1.4049 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7178 -3.0420 -2.9522 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0933 -0.8700 -1.9557 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3096 -2.0063 -1.3830 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3797 -4.5622 0.2658 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8027 -3.8594 1.0470 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3492 -0.7370 -0.3112 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3162 -0.9719 1.4246 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4348 -2.5731 2.5391 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4217 -4.1067 2.4710 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0119 -3.3791 0.8845 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7789 0.8793 0.6208 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5566 1.4666 1.7306 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6635 -1.5712 -2.6248 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7992 -0.6132 -2.3264 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7286 -1.7765 -3.6647 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4735 1.5537 -1.3244 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9219 0.5285 2.0434 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8955 -0.8373 2.6486 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5521 0.7831 2.6191 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5416 -4.0985 -3.0495 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9383 0.2171 -0.0787 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0091 -0.5334 2.0507 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9853 -0.3749 3.4678 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8875 3.4850 -1.8000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6878 2.2265 -2.0900 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2606 2.6460 -0.8403 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0518 2.8045 -1.6440 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5277 3.7765 -1.7866 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4410 2.1443 -2.4840 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0484 2.8873 0.9739 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5986 2.7774 1.7955 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3096 4.0868 0.6590 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6951 1.7362 2.2603 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3902 1.2634 2.3745 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3755 0.5125 -1.9931 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2204 1.8077 -2.8542 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1889 3.5242 1.7563 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7451 4.4010 0.3644 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0600 3.8641 0.4183 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6866 -0.7185 2.7815 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8660 -2.3290 1.8880 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2962 0.6502 0.0243 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7192 0.7421 1.6999 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9887 1.6220 0.8166 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0514 -0.1439 0.9917 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2246 -0.5052 -1.4616 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1615 1.2298 -1.8290 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0107 0.0925 -2.5701 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4007 -1.3940 -0.2006 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 9 1 0 0 0 0
2 11 1 0 0 0 0
3 9 1 0 0 0 0
3 18 1 0 0 0 0
4 12 1 0 0 0 0
4 19 1 0 0 0 0
5 10 1 0 0 0 0
5 60 1 0 0 0 0
6 25 1 0 0 0 0
6 29 1 0 0 0 0
7 26 1 0 0 0 0
7 82 1 0 0 0 0
8 34 1 0 0 0 0
8 89 1 0 0 0 0
9 10 1 0 0 0 0
9 15 1 0 0 0 0
10 13 1 0 0 0 0
10 21 1 0 0 0 0
11 12 1 0 0 0 0
11 14 1 0 0 0 0
11 39 1 0 0 0 0
12 16 1 0 0 0 0
12 23 1 0 0 0 0
13 14 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 17 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 20 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 18 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 24 1 0 0 0 0
18 50 1 0 0 0 0
19 22 1 0 0 0 0
19 30 1 0 0 0 0
19 31 1 0 0 0 0
20 22 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
22 56 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
24 27 1 0 0 0 0
24 36 2 0 0 0 0
25 26 1 0 0 0 0
25 28 1 0 0 0 0
25 35 1 0 0 0 0
26 32 1 0 0 0 0
26 61 1 0 0 0 0
27 32 1 0 0 0 0
27 62 1 0 0 0 0
27 63 1 0 0 0 0
28 33 1 0 0 0 0
28 64 1 0 0 0 0
28 65 1 0 0 0 0
29 33 1 0 0 0 0
29 34 1 0 0 0 0
29 66 1 0 0 0 0
30 67 1 0 0 0 0
30 68 1 0 0 0 0
30 69 1 0 0 0 0
31 70 1 0 0 0 0
31 71 1 0 0 0 0
31 72 1 0 0 0 0
32 73 1 0 0 0 0
32 74 1 0 0 0 0
33 75 1 0 0 0 0
33 76 1 0 0 0 0
34 37 1 0 0 0 0
34 38 1 0 0 0 0
35 77 1 0 0 0 0
35 78 1 0 0 0 0
35 79 1 0 0 0 0
36 80 1 0 0 0 0
36 81 1 0 0 0 0
37 83 1 0 0 0 0
37 84 1 0 0 0 0
37 85 1 0 0 0 0
38 86 1 0 0 0 0
38 87 1 0 0 0 0
38 88 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,5S,7R,10S)-7-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-2-[(5R)-5-hydroxy-5-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pent-1-en-2-yl]-10-methyl-1,6-dioxaspiro[4.5]decan-10-ol
4.2 InChl
InChI=1S/C30H51BrO7/c1-19(9-10-22(32)27(6)16-13-23(36-27)25(2,3)33)20-11-18-30(35-20)29(8,34)17-14-24(37-30)28(7)15-12-21(31)26(4,5)38-28/h20-24,32-34H,1,9-18H2,2-8H3/t20-,21-,22-,23-,24-,27+,28+,29+,30+/m1/s1
4.3 InChlKey
UMYRCGIBKPWTMV-OURBBAPVSA-N
4.4 Canonical SMILES
C[C@]1(CC[C@H](C(O1)(C)C)Br)[C@H]2CC[C@]([C@@]3(O2)CC[C@@H](O3)C(=C)CC[C@H]([C@@]4(CC[C@@H](O4)C(C)(C)O)C)O)(C)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
