3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
77 81 0 1 0 0 0 0 0999 V2000
6.8308 1.0918 -0.1795 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1238 -0.2941 -1.3704 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1452 -0.5772 -0.2400 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5884 2.4911 -1.5117 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2947 2.8836 0.6356 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8343 1.7536 0.6768 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5198 -2.1887 1.5105 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8499 -0.1243 0.6008 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4112 0.5084 0.3311 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2054 -0.5110 0.4572 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6767 -1.8505 -0.2133 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6368 0.8462 1.4812 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7205 2.0779 0.5230 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7419 -0.0769 -0.6912 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8140 -1.5190 1.2172 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4788 1.3022 -0.6158 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2038 1.8761 1.0773 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8630 -2.4974 0.5323 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5637 -2.8809 -0.6469 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4452 2.8261 1.0115 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0004 0.0687 -0.3371 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7631 -0.6692 1.9287 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1142 -0.9401 -0.5960 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5808 -2.1378 -1.3737 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5763 2.0112 -1.9729 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0305 -3.7289 0.4965 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1689 -3.8893 -1.6587 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0921 0.3410 -0.5349 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6387 1.5552 -1.2918 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7881 2.2230 -0.5327 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1789 -0.0167 0.5751 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8314 1.1711 -0.1456 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1887 -1.1254 0.8573 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4235 0.8053 -0.7288 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1032 -1.5226 -1.1764 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1605 1.0403 2.4504 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6267 0.4485 1.7445 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5039 2.7475 0.9138 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4708 -0.8959 -0.7013 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1304 -0.1666 -1.5951 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5423 -1.4400 2.2759 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8197 -1.9598 1.2363 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9918 1.6922 2.1365 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3324 2.4052 0.6761 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4440 -3.0915 -0.1841 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5168 -3.2001 1.2959 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2369 3.6352 0.3018 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6008 3.2949 1.9915 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3403 0.4507 -1.3101 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4045 0.9494 0.1763 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5782 -0.9386 2.5997 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3335 0.2625 2.3139 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0154 -1.4180 2.0578 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5487 -1.2984 0.3443 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4101 -2.8228 -1.5968 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2347 -1.7892 -2.3574 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1322 2.9501 -1.8765 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5814 2.2355 -2.3698 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1130 1.3926 -2.7003 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7324 -4.3134 1.0183 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7538 -4.4525 0.0990 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5714 -3.1424 1.2369 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9250 -4.5282 -1.1904 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6399 -3.3739 -2.5033 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3953 -4.5492 -2.0689 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2727 0.5292 -0.8382 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6238 0.6711 0.4012 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9986 1.2274 -2.2754 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2443 3.0100 -1.1429 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7406 0.2862 1.5346 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3137 0.8096 -1.0631 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9668 3.2485 -1.9898 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6078 -1.5181 -0.0752 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0015 -0.7742 1.5001 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8667 2.2316 1.2129 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2177 2.5007 0.1867 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1792 -2.8837 1.6766 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 66 1 0 0 0 0
2 23 1 0 0 0 0
2 28 1 0 0 0 0
3 28 1 0 0 0 0
3 31 1 0 0 0 0
4 29 1 0 0 0 0
4 72 1 0 0 0 0
5 30 1 0 0 0 0
5 75 1 0 0 0 0
6 32 1 0 0 0 0
6 76 1 0 0 0 0
7 33 1 0 0 0 0
7 77 1 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
9 10 1 0 0 0 0
9 17 1 0 0 0 0
9 34 1 0 0 0 0
10 11 1 0 0 0 0
10 21 1 0 0 0 0
10 22 1 0 0 0 0
11 18 1 0 0 0 0
11 19 1 0 0 0 0
11 35 1 0 0 0 0
12 13 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 16 1 0 0 0 0
13 20 1 0 0 0 0
13 38 1 0 0 0 0
14 16 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 18 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 25 1 0 0 0 0
17 20 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 24 1 0 0 0 0
19 26 1 0 0 0 0
19 27 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 23 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
23 24 1 0 0 0 0
23 54 1 0 0 0 0
24 55 1 0 0 0 0
24 56 1 0 0 0 0
25 57 1 0 0 0 0
25 58 1 0 0 0 0
25 59 1 0 0 0 0
26 60 1 0 0 0 0
26 61 1 0 0 0 0
26 62 1 0 0 0 0
27 63 1 0 0 0 0
27 64 1 0 0 0 0
27 65 1 0 0 0 0
28 29 1 0 0 0 0
28 67 1 0 0 0 0
29 30 1 0 0 0 0
29 68 1 0 0 0 0
30 32 1 0 0 0 0
30 69 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
31 70 1 0 0 0 0
32 71 1 0 0 0 0
33 73 1 0 0 0 0
33 74 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,9S,10S,13R,14S)-14-hydroxy-5,5,9,14-tetramethyl-7-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]oxy]oxane-3,4,5-triol
4.2 InChl
InChI=1S/C26H44O7/c1-23(2)10-15(32-22-21(30)20(29)19(28)16(12-27)33-22)11-24(3)17(23)7-8-26-9-14(5-6-18(24)26)25(4,31)13-26/h14-22,27-31H,5-13H2,1-4H3/t14-,15?,16-,17+,18-,19-,20-,21-,22-,24+,25+,26-/m1/s1
4.3 InChlKey
YCCXOTBTLJGELG-QTINVTRPSA-N
4.4 Canonical SMILES
CC1(CC(CC2(C1CCC34C2CCC(C3)C(C4)(C)O)C)OC5C(C(C(C(O5)CO)O)O)O)C
4.5 lsomeric SMILES
C[C@]12CC(CC([C@@H]1CC[C@@]34[C@@H]2CC[C@H](C3)[C@@](C4)(C)O)(C)C)O[C@H]5[C@@H]([C@@H]([C@@H]([C@H](O5)CO)O)O)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
