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
6.1947 -1.8201 0.6141 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0390 2.1578 0.1519 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6598 -2.6029 0.1926 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8821 -0.5514 -0.7196 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5687 -3.1342 -0.1447 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3218 3.1554 -0.3413 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4495 -0.1529 -0.7929 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5741 0.9480 -1.5362 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9535 -0.0384 -0.5658 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1594 1.0931 -1.6445 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4121 1.2845 -2.4847 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3827 -0.1026 0.4965 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1896 2.2012 -0.8642 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0973 -0.6556 0.7106 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0935 1.8835 0.3493 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6315 -0.7397 0.3587 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1185 -1.4395 -1.5676 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8781 0.5765 0.2116 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0335 1.1694 1.3004 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8598 -0.2234 0.1703 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8108 -1.9406 0.2853 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9949 3.0160 -1.8912 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6801 1.2635 2.6995 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2569 -3.1390 1.0517 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6846 -2.1587 -1.2211 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6128 0.9272 0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4209 -1.4811 0.0351 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2259 2.5528 3.3903 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3407 0.0616 3.5823 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9706 0.8163 -0.2855 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7787 -1.5918 -0.2650 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5535 -0.4432 -0.4253 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3877 -2.9094 -0.4119 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7807 2.0179 -0.4533 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3422 0.4390 -2.1319 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0259 2.0275 -1.1036 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7155 0.9689 -2.2929 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4063 0.5841 -3.3296 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4569 2.2913 -2.9084 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0882 -0.9410 1.1325 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3823 2.8524 -0.5025 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1354 -0.5835 1.8085 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8002 2.7087 0.5038 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4838 1.8539 1.2616 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0642 -1.4306 0.9792 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7848 -1.5320 -2.4369 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3199 -2.3394 -0.9789 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8854 -1.4583 -1.9988 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7789 0.6749 0.8331 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2462 0.4752 -0.8127 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0416 1.1140 1.5220 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0794 2.1352 0.8008 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4049 3.9221 -1.4316 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8314 2.4345 -2.2930 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3745 3.3376 -2.7323 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7705 1.3149 2.6132 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2835 -2.9664 2.1339 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8789 -4.0246 0.8731 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2327 -3.3953 0.7640 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2315 -3.0666 -1.5065 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6511 -2.2933 -1.5540 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1452 -1.3595 -1.8079 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5010 3.4306 2.7960 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6994 2.6563 4.3724 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8598 2.5665 3.5353 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8081 -0.8548 3.2097 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7410 -0.1008 3.6388 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7104 0.2134 4.6025 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2671 -1.7032 1.5769 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6040 2.8519 -0.2184 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1357 -2.5185 1.0055 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7243 -3.7330 -0.7251 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8487 1.8835 -0.6904 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1255 -1.4717 -0.9046 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
2,4,6-trihydroxy-5-[1-[7-(2-hydroxypropan-2-yl)-1,4-dimethyl-3,3a,4,5,6,7-hexahydro-2H-azulen-1-yl]-3-methylbutyl]benzene-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
4.3 InChlKey
VUKIJLQDSQXHDI-UHFFFAOYSA-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
-
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
