3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
78 82 0 1 0 0 0 0 0999 V2000
7.0876 -1.1452 -0.0400 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8785 3.6313 0.8452 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2301 0.0448 -1.1647 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7162 -1.2873 0.0438 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3821 1.6529 -2.0460 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2545 1.2257 -0.0490 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3781 -1.2853 0.3523 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9579 -2.9796 2.1952 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0230 0.1731 -0.1054 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6529 -0.3975 -0.6049 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3531 0.1740 0.1230 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4481 1.7582 0.1210 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5073 -0.5459 1.1622 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9122 -1.9087 0.5992 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1505 -0.2072 -1.1295 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9760 1.6908 0.0657 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8041 -1.4943 -0.5852 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7121 -1.9436 -0.7508 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7554 2.2132 0.8241 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1235 2.5295 0.5151 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6394 -2.6773 0.2268 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0986 -0.2360 -0.7056 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1953 -0.4308 1.5368 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1953 0.4438 -0.2645 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0665 1.9579 -0.2979 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0511 -2.5634 -1.6417 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1889 2.4981 2.0218 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1957 4.0306 0.1172 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4996 0.0101 -0.5119 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5724 0.3289 -1.5578 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9831 0.1777 -0.9833 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9811 -1.4232 0.6986 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1201 -1.1873 -0.3029 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0383 -2.8277 1.2928 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5476 -0.0265 -1.6378 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5848 2.0342 -0.9386 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7673 -0.6341 1.9553 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3755 -0.0366 1.6003 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4787 -2.4725 1.3496 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7364 -0.3494 -2.1341 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8941 0.5965 -1.2027 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9949 2.1685 -0.9249 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8901 2.0481 0.5594 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0628 -2.1589 -1.7681 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7221 -2.4049 -0.7067 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7795 1.8811 1.8651 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0855 -2.8904 1.1490 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8985 -3.6581 -0.1895 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2654 -0.0128 -1.7687 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0654 -1.3193 -0.6652 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8444 0.0354 2.2780 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3978 -1.5041 1.5404 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1830 -0.3479 1.9312 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4506 0.1044 0.7447 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9707 2.2660 -1.3497 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0050 2.4176 0.0389 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4996 -3.4545 -1.1881 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7641 -2.2058 -2.3937 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1415 -2.8649 -2.1656 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0210 3.1731 2.2580 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4922 1.5158 2.3801 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6686 2.8270 2.6173 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6175 4.1600 -0.8855 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8039 4.4834 0.1100 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7838 4.6242 0.8224 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6415 -0.8124 -0.7668 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6865 3.8521 1.3392 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5325 0.7608 0.2879 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4537 -0.3554 -2.4075 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7329 0.2896 -1.7740 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0219 -0.7082 1.5303 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0802 -1.9644 -1.0772 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0777 1.8250 -2.7033 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9741 -2.9971 1.8338 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9289 -3.5868 0.5111 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6092 1.1818 0.6744 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0686 -1.1263 -0.3136 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0111 -3.8803 2.5578 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 66 1 0 0 0 0
2 19 1 0 0 0 0
2 67 1 0 0 0 0
3 24 1 0 0 0 0
3 29 1 0 0 0 0
4 29 1 0 0 0 0
4 32 1 0 0 0 0
5 30 1 0 0 0 0
5 73 1 0 0 0 0
6 31 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 34 1 0 0 0 0
8 78 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 15 1 0 0 0 0
9 16 1 0 0 0 0
10 11 1 0 0 0 0
10 18 1 0 0 0 0
10 35 1 0 0 0 0
11 12 1 0 0 0 0
11 22 1 0 0 0 0
11 23 1 0 0 0 0
12 19 1 0 0 0 0
12 20 1 0 0 0 0
12 36 1 0 0 0 0
13 14 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 17 1 0 0 0 0
14 21 1 0 0 0 0
14 39 1 0 0 0 0
15 17 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 19 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 26 1 0 0 0 0
18 21 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 46 1 0 0 0 0
20 25 1 0 0 0 0
20 27 1 0 0 0 0
20 28 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
22 24 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
24 25 1 0 0 0 0
24 54 1 0 0 0 0
25 55 1 0 0 0 0
25 56 1 0 0 0 0
26 57 1 0 0 0 0
26 58 1 0 0 0 0
26 59 1 0 0 0 0
27 60 1 0 0 0 0
27 61 1 0 0 0 0
27 62 1 0 0 0 0
28 63 1 0 0 0 0
28 64 1 0 0 0 0
28 65 1 0 0 0 0
29 30 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
31 33 1 0 0 0 0
31 70 1 0 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
32 71 1 0 0 0 0
33 72 1 0 0 0 0
34 74 1 0 0 0 0
34 75 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R,4R,5S,6R)-2-[[(1R,3R,4R,7R,9S,10R,13R,14R)-3,14-dihydroxy-5,5,9,14-tetramethyl-7-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
4.2 InChl
InChI=1S/C26H44O8/c1-23(2)8-14(33-22-20(31)19(30)18(29)16(11-27)34-22)9-24(3)17-6-5-13-7-26(17,12-25(13,4)32)10-15(28)21(23)24/h13-22,27-32H,5-12H2,1-4H3/t13-,14-,15-,16-,17+,18-,19-,20-,21-,22-,24+,25-,26-/m1/s1
4.3 InChlKey
RGKNTHMUHXNDHJ-GMOWVNSKSA-N
4.4 Canonical SMILES
CC1(CC(CC2(C1C(CC34C2CCC(C3)C(C4)(C)O)O)C)OC5C(C(C(C(O5)CO)O)O)O)C
4.5 lsomeric SMILES
C[C@@]12C[C@@H](CC([C@H]1[C@@H](C[C@]34[C@H]2CC[C@H](C3)[C@](C4)(C)O)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
