3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
74 76 0 1 0 0 0 0 0999 V2000
-4.7321 -1.9811 1.2793 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7150 0.6627 -2.1980 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5970 -0.0862 2.5174 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8850 -3.6241 -0.4310 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2359 -2.3938 3.3620 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9176 -3.1291 -2.9183 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3095 1.0005 0.2740 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6402 1.3762 -0.4680 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1656 1.9423 -0.2662 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9679 -0.4800 -0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7897 0.3965 -0.1554 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4026 -1.0503 -0.4897 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1113 -1.4580 0.2231 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5296 3.4387 -0.1463 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2091 1.7113 0.3742 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9610 2.8514 -0.2768 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4579 1.1476 1.8107 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8776 3.7704 -0.7830 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5391 -2.0083 -0.1353 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2160 2.7567 -0.1588 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6593 0.2767 0.1579 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0779 3.3453 0.2801 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6438 2.6578 0.4210 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1963 -3.4378 -0.5521 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8445 -1.5569 -0.7866 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8888 -0.1699 -1.1308 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8293 -0.5487 1.2545 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2683 1.2785 0.2048 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5330 3.7297 -0.2165 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3026 -1.4871 -1.3296 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2431 -1.8659 1.0557 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4797 -2.3352 -0.2364 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4288 -2.7523 2.1995 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5503 -1.9776 -2.6810 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4525 1.2592 -1.5478 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1108 1.7622 -1.3468 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6882 -0.5940 -1.1061 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2398 -0.8991 0.6091 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6471 0.7025 -0.7660 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0976 0.4825 0.8928 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2210 -1.1035 -1.5729 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7792 -2.4464 -0.1144 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2702 -1.5374 1.3052 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5208 3.7620 0.9014 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1771 4.0716 -0.6906 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1280 1.9239 1.4465 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3096 0.5791 2.1959 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5888 0.7898 2.3577 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6206 2.1873 2.1099 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1177 4.8226 -0.5882 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8073 3.6641 -1.8732 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2616 2.7640 -1.2532 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8968 3.7605 0.1408 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2279 4.4157 0.3787 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8702 2.7092 0.6561 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6031 2.8510 1.5005 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4025 -3.8700 0.0655 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9053 -3.4960 -1.6059 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0601 -4.0980 -0.4063 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2574 -0.6576 -0.3172 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6207 -2.3211 -0.6560 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7272 -1.3864 -1.8617 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4514 -2.5987 1.4962 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9921 0.5548 0.9653 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1589 0.9118 -0.8165 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3554 1.3648 0.3464 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5343 3.7217 0.2273 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1117 4.7286 -0.0615 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6387 3.5691 -1.2949 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4361 0.5210 -2.8327 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4982 -0.8180 3.1445 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7558 -3.7850 1.9961 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3755 -1.2983 -3.5286 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2548 -3.7455 -1.3181 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 63 1 0 0 0 0
2 26 1 0 0 0 0
2 70 1 0 0 0 0
3 27 1 0 0 0 0
3 71 1 0 0 0 0
4 32 1 0 0 0 0
4 74 1 0 0 0 0
5 33 2 0 0 0 0
6 34 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 17 1 0 0 0 0
8 11 1 0 0 0 0
8 16 1 0 0 0 0
8 35 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
9 36 1 0 0 0 0
10 13 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 12 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 13 1 0 0 0 0
12 19 1 0 0 0 0
12 41 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 18 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 20 1 0 0 0 0
15 21 1 0 0 0 0
15 46 1 0 0 0 0
16 18 1 0 0 0 0
16 22 2 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
19 24 1 0 0 0 0
19 25 1 0 0 0 0
20 23 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
21 26 2 0 0 0 0
21 27 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
23 28 1 0 0 0 0
23 29 1 0 0 0 0
23 56 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
24 59 1 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
26 30 1 0 0 0 0
27 31 2 0 0 0 0
28 64 1 0 0 0 0
28 65 1 0 0 0 0
28 66 1 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 32 2 0 0 0 0
30 34 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
33 72 1 0 0 0 0
34 73 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[(1S)-1-[(1S,4aS,6R,8aS)-6-(2-hydroxypropan-2-yl)-8a-methyl-4-methylidene-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl]-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde
4.2 InChl
InChI=1S/C28H40O6/c1-15(2)11-18(23-25(32)19(13-29)24(31)20(14-30)26(23)33)21-8-7-16(3)22-12-17(27(4,5)34)9-10-28(21,22)6/h13-15,17-18,21-22,31-34H,3,7-12H2,1-2,4-6H3/t17-,18+,21+,22+,28+/m1/s1
4.3 InChlKey
OOAOETHJYYAVCC-GNLPDQNGSA-N
4.4 Canonical SMILES
CC(C)CC(C1CCC(=C)C2C1(CCC(C2)C(C)(C)O)C)C3=C(C(=C(C(=C3O)C=O)O)C=O)O
4.5 lsomeric SMILES
CC(C)C[C@@H]([C@@H]1CCC(=C)[C@H]2[C@]1(CC[C@H](C2)C(C)(C)O)C)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
