3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
77 79 0 1 0 0 0 0 0999 V2000
3.4992 2.7384 -1.2033 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4141 -2.4745 -1.2919 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7934 0.8659 2.0720 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6760 -0.2455 -2.5714 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2884 -3.4337 0.6071 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1865 -3.9303 -1.8784 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6651 -0.8920 3.6845 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2787 0.7772 -0.3636 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6304 1.0946 0.3815 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2122 1.8379 0.0859 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1379 2.5500 0.1645 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8244 -0.6450 0.0786 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7024 0.0196 0.0964 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2167 -1.3859 0.4815 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7002 3.2795 -0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0342 3.5543 0.5426 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8766 -1.7261 -0.1721 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1695 1.6718 -0.5613 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4176 0.7716 -1.9084 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2697 -2.4356 0.1282 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3875 2.8641 1.0022 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0925 2.8331 -0.1258 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7388 0.2992 -0.2471 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6259 -2.0553 0.7185 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8419 -3.8204 0.6119 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5164 2.8071 -0.7228 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0211 -0.0284 1.0666 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9620 -0.5905 -1.2823 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3218 3.9931 -0.1833 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2551 1.5036 -0.4159 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5443 -1.2889 1.3551 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4853 -1.8509 -0.9939 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7764 -2.2002 0.3248 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7276 -2.8038 -2.0718 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8493 -1.6538 2.7343 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4121 1.0157 1.4593 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1290 1.7451 1.1754 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5682 -0.6620 1.1432 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0407 -1.0555 -0.5207 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0249 0.0616 -0.9489 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5789 0.2607 0.7039 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0664 -1.3919 1.5712 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7671 3.5182 -1.2099 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0297 4.0142 0.3104 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3472 4.5733 0.2807 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8805 3.5373 1.6299 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9943 -1.8778 -1.2518 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4798 -2.6651 0.2311 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0386 1.8114 -1.6382 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3111 0.2352 -2.2396 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4852 1.7778 -2.3285 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5844 0.2796 -2.4046 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2370 2.6231 2.0594 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2674 2.3262 0.6343 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6446 3.9279 0.9294 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1495 2.9284 0.9638 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6908 3.7820 -0.4963 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7822 3.6616 -1.3178 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0841 -1.2052 0.2018 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3414 -2.8773 0.5914 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5595 -1.8392 1.7898 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6496 -4.5469 0.4600 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5890 -3.8196 1.6771 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9950 -4.2145 0.0409 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4468 2.9139 -1.8128 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0801 -3.1495 -1.5078 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4534 3.9238 0.9020 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8176 4.9398 -0.4046 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3149 4.0330 -0.6434 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3295 1.6674 -0.5832 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1887 1.2081 0.6319 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0311 0.7038 -1.1146 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7919 0.4284 2.9362 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0743 0.6225 -2.7519 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4821 -2.4851 -3.0979 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2616 -2.6598 2.9160 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6336 -3.8615 -0.1905 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 58 1 0 0 0 0
2 20 1 0 0 0 0
2 66 1 0 0 0 0
3 27 1 0 0 0 0
3 73 1 0 0 0 0
4 28 1 0 0 0 0
4 74 1 0 0 0 0
5 33 1 0 0 0 0
5 77 1 0 0 0 0
6 34 2 0 0 0 0
7 35 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 19 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
9 36 1 0 0 0 0
10 15 1 0 0 0 0
10 18 1 0 0 0 0
10 37 1 0 0 0 0
11 16 1 0 0 0 0
11 21 1 0 0 0 0
12 17 1 0 0 0 0
12 38 1 0 0 0 0
12 39 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 17 1 0 0 0 0
14 20 1 0 0 0 0
14 42 1 0 0 0 0
15 16 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 22 1 0 0 0 0
18 23 1 0 0 0 0
18 49 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
20 24 1 0 0 0 0
20 25 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 26 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
23 27 2 0 0 0 0
23 28 1 0 0 0 0
24 59 1 0 0 0 0
24 60 1 0 0 0 0
24 61 1 0 0 0 0
25 62 1 0 0 0 0
25 63 1 0 0 0 0
25 64 1 0 0 0 0
26 29 1 0 0 0 0
26 30 1 0 0 0 0
26 65 1 0 0 0 0
27 31 1 0 0 0 0
28 32 2 0 0 0 0
29 67 1 0 0 0 0
29 68 1 0 0 0 0
29 69 1 0 0 0 0
30 70 1 0 0 0 0
30 71 1 0 0 0 0
30 72 1 0 0 0 0
31 33 2 0 0 0 0
31 35 1 0 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
34 75 1 0 0 0 0
35 76 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2,4,6-trihydroxy-5-[(1S)-1-[(4S)-4-hydroxy-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl]-3-methylbutyl]benzene-1,3-dicarbaldehyde
4.2 InChl
InChI=1S/C28H42O7/c1-15(2)11-17(22-24(32)18(13-29)23(31)19(14-30)25(22)33)20-8-10-28(6,35)21-12-16(26(3,4)34)7-9-27(20,21)5/h13-17,20-21,31-35H,7-12H2,1-6H3/t16?,17-,20?,21?,27?,28-/m0/s1
4.3 InChlKey
PXQFFMATXFLUPK-HMVMQGJUSA-N
4.4 Canonical SMILES
CC(C)CC(C1CCC(C2C1(CCC(C2)C(C)(C)O)C)(C)O)C3=C(C(=C(C(=C3O)C=O)O)C=O)O
4.5 lsomeric SMILES
CC(C)C[C@@H](C1CC[C@](C2C1(CCC(C2)C(C)(C)O)C)(C)O)C3=C(C(=C(C(=C3O)C=O)O)C=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
