3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 69 0 1 0 0 0 0 0999 V2000
4.8067 -1.5752 -0.4349 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6374 -0.4962 1.7702 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5878 -0.1241 -0.5542 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4544 -0.8676 -1.1707 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7798 1.3061 0.4040 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8210 1.7489 -0.8708 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5994 -2.2552 0.9476 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1453 -0.4391 -0.3866 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8343 0.5264 -0.1200 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1519 -0.1488 0.3119 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6949 -0.4954 0.3234 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4570 0.6320 0.3786 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4121 -1.3417 -0.5618 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9759 -2.0110 -0.1202 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8523 1.8907 0.6071 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4814 -2.4482 -0.0753 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3317 2.0074 -0.2627 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0629 2.7665 0.1922 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7097 -0.0211 -0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6890 0.8305 -1.6371 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4176 -0.3471 -0.2819 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9432 0.7929 1.8359 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3790 -2.4367 -1.4703 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7800 -0.9100 0.5368 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1704 -0.4268 0.1583 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2749 -0.8901 1.0930 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3613 1.0872 0.2605 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4145 0.0553 0.7296 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9930 3.1585 -0.7867 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2115 0.4318 -0.7372 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0050 -0.5095 1.3421 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2387 -1.1670 -1.6278 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4818 -2.6659 0.6119 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8965 1.7357 1.6927 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9299 2.4545 0.4251 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7460 -2.7203 0.9557 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6504 -3.3625 -0.6571 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3489 1.9161 -1.3537 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2129 2.6232 -0.0389 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3168 3.4171 1.0386 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7596 3.4415 -0.6181 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8214 0.9956 0.3099 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8151 0.0256 -1.1663 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4476 -0.0510 -2.2284 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5852 1.2536 -2.0889 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8795 1.5494 -1.8122 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2280 1.3569 2.4433 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9043 1.3192 1.8724 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0973 -0.1800 2.3186 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9508 -2.0450 -2.3145 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6648 -2.1576 -1.6136 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4171 -3.5297 -1.5575 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6761 -1.9598 0.2521 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7049 -0.8733 1.6298 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2948 -1.3472 2.0874 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9858 -0.7083 2.1366 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8959 1.4734 1.1775 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0932 0.1931 1.5793 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8957 -0.3598 -1.7828 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8009 -2.7714 1.1497 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5017 3.6128 -1.6515 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5268 3.5516 0.1221 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0538 3.4242 -0.8158 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7727 -0.0289 -1.5549 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8304 1.3963 -1.0860 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8901 0.5758 0.1092 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 21 1 0 0 0 0
2 11 1 0 0 0 0
2 55 1 0 0 0 0
3 21 2 0 0 0 0
4 25 1 0 0 0 0
4 59 1 0 0 0 0
5 27 1 0 0 0 0
5 28 1 0 0 0 0
6 27 1 0 0 0 0
6 29 1 0 0 0 0
7 26 1 0 0 0 0
7 60 1 0 0 0 0
8 28 1 0 0 0 0
8 30 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 15 1 0 0 0 0
9 20 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 31 1 0 0 0 0
11 14 1 0 0 0 0
11 19 1 0 0 0 0
12 17 1 0 0 0 0
12 21 1 0 0 0 0
12 22 1 0 0 0 0
13 16 1 0 0 0 0
13 32 1 0 0 0 0
14 16 1 0 0 0 0
14 23 1 0 0 0 0
14 33 1 0 0 0 0
15 18 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 18 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 24 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
24 25 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
26 28 1 0 0 0 0
26 56 1 0 0 0 0
27 57 1 0 0 0 0
28 58 1 0 0 0 0
29 61 1 0 0 0 0
29 62 1 0 0 0 0
29 63 1 0 0 0 0
30 64 1 0 0 0 0
30 65 1 0 0 0 0
30 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,4S,8S,9R,10S,12R)-9-[2-[(2S,3R,4S,5R)-3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl]ethyl]-9-hydroxy-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-3-one
4.2 InChl
InChI=1S/C22H36O8/c1-12-11-13-14-19(2,17(24)29-13)7-6-8-20(14,3)22(12,26)10-9-21(25)15(23)16(27-4)30-18(21)28-5/h12-16,18,23,25-26H,6-11H2,1-5H3/t12-,13-,14-,15+,16+,18-,19-,20-,21+,22+/m0/s1
4.3 InChlKey
NVLNZOCSSJHCMK-OLMBDOTCSA-N
4.4 Canonical SMILES
C[C@H]1C[C@H]2[C@H]3[C@](CCC[C@@]3([C@]1(CC[C@]4([C@@H]([C@@H](O[C@@H]4OC)OC)O)O)O)C)(C(=O)O2)C
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
