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
-6.0496 -1.9013 -0.0512 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5807 -2.1144 0.8053 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9638 2.1899 -1.2284 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8366 0.0562 0.5929 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2645 3.2628 -1.2959 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5320 -2.2287 1.6515 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4771 0.7423 0.6208 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3587 1.9888 -0.4419 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9724 0.7289 0.3126 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1791 2.2483 0.6317 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0755 2.8395 -0.4447 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2942 0.0312 -0.5044 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5818 2.7500 0.1176 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3116 -0.3361 0.5106 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9307 2.0713 -0.1978 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8223 -0.2233 0.7356 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0735 0.1322 1.9715 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9098 0.5863 -0.5601 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2838 -1.3864 -0.7159 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7835 0.0383 -0.2087 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6399 -1.7914 0.1422 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4839 3.0793 1.6149 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3844 -2.2125 -1.8362 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9617 -2.1761 -1.1696 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2250 -2.7410 1.2637 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3480 -1.0475 0.4367 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5417 1.1298 -0.5924 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2660 -3.5972 -1.9118 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8923 -2.3648 -1.6303 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7163 -1.0413 0.7076 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9101 1.1361 -0.3217 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4972 0.0506 0.3285 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7269 2.2775 -0.7192 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3302 -2.1771 1.3869 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5536 1.7318 -1.4914 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8541 2.5757 0.6086 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5281 2.6551 1.5935 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2632 3.9039 -0.2688 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5919 2.7666 -1.4257 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1389 0.5458 -1.4635 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6137 3.7242 -0.3923 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8127 -0.0998 1.4598 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6394 2.2274 0.6255 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3711 2.5982 -1.0560 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3893 -0.9892 1.3698 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7029 0.5565 2.7664 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2166 -0.9479 2.0426 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9517 0.3804 2.2647 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3900 0.4832 -1.5182 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9533 0.3168 -0.7633 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4716 -1.9777 0.1837 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2789 -1.2154 -1.1300 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3398 3.6880 1.9280 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4759 2.1804 2.2378 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5856 3.6618 1.8376 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2202 -1.7056 -2.7962 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1737 -1.5023 -2.0020 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3428 -3.1511 -1.5023 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8917 -2.3027 -1.0570 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6875 -3.7249 1.1157 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1466 -2.9119 1.3250 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5853 -2.3874 2.2366 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3288 -3.5187 -2.1565 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2014 -4.2061 -2.6933 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1714 -4.1362 -0.9630 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5046 -1.4881 -1.8382 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2381 -3.1033 -0.9034 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1949 -2.9312 -2.5337 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2550 -2.8230 -0.2831 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8582 -2.4185 1.6847 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6297 2.7650 -1.6329 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8034 2.2398 -0.4856 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6989 -3.0387 1.6500 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1564 -0.8336 0.8034 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 69 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 9 1 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
7 17 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
8 35 1 0 0 0 0
9 16 2 0 0 0 0
10 11 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 19 1 0 0 0 0
12 20 1 0 0 0 0
12 40 1 0 0 0 0
13 15 1 0 0 0 0
13 22 1 0 0 0 0
13 41 1 0 0 0 0
14 16 1 0 0 0 0
14 18 1 0 0 0 0
14 21 1 0 0 0 0
14 42 1 0 0 0 0
15 18 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
17 46 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 23 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
20 26 2 0 0 0 0
20 27 1 0 0 0 0
21 24 1 0 0 0 0
21 25 1 0 0 0 0
22 53 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 63 1 0 0 0 0
28 64 1 0 0 0 0
28 65 1 0 0 0 0
29 66 1 0 0 0 0
29 67 1 0 0 0 0
29 68 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-[(1R,3aR,4R,7R)-7-(2-hydroxypropan-2-yl)-1,4-dimethyl-3,3a,4,5,6,7-hexahydro-2H-azulen-1-yl]-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde
4.2 InChl
InChI=1S/C28H40O6/c1-15(2)11-22(23-25(32)19(13-29)24(31)20(14-30)26(23)33)28(6)10-9-18-16(3)7-8-17(12-21(18)28)27(4,5)34/h12-18,22,31-34H,7-11H2,1-6H3/t16-,17-,18-,22-,28+/m1/s1
4.3 InChlKey
VUKIJLQDSQXHDI-BBHKXTTBSA-N
4.4 Canonical SMILES
CC1CCC(C=C2C1CCC2(C)C(CC(C)C)C3=C(C(=C(C(=C3O)C=O)O)C=O)O)C(C)(C)O
4.5 lsomeric SMILES
C[C@@H]1CC[C@H](C=C2[C@@H]1CC[C@]2(C)[C@H](CC(C)C)C3=C(C(=C(C(=C3O)C=O)O)C=O)O)C(C)(C)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
