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
6.7258 0.6142 -1.0558 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9964 0.8049 2.1027 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1587 -1.2942 -2.1841 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9807 1.0563 -0.5298 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3162 -1.1057 -3.5093 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0750 2.0288 2.8967 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8082 0.1103 0.4273 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2911 0.4831 0.2087 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7086 1.2668 -0.0444 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2003 -1.1880 -0.3316 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1086 1.3811 -1.0252 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0727 2.6423 0.0748 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6579 -0.7176 0.1375 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8648 2.7103 -0.8811 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5186 -0.3080 -0.8606 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7021 -1.4674 -0.2789 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0351 -0.0973 1.9453 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9134 1.0480 -0.6059 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4594 -1.6180 1.3759 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9601 -0.3652 -0.3542 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9859 3.8523 -0.1484 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0870 -0.2418 -0.0417 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2412 -2.9495 1.3528 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5724 -1.7402 -0.6130 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0193 -0.0199 1.1316 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6826 0.5012 0.9629 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7646 -0.5604 -1.2058 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9190 -3.7951 0.1197 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9297 -3.7507 2.6205 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9966 0.9392 0.7981 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0787 -0.1224 -1.3705 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6947 0.6273 -0.3687 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8081 -0.4484 -2.5913 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6406 1.7236 1.8460 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0055 1.1200 1.0535 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9155 -1.0879 -1.3886 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7117 -2.0945 0.0177 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9350 1.6370 -1.2300 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4727 0.8553 -1.9176 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7064 2.7366 1.1068 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3167 -1.2945 -0.7176 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1738 3.4776 -0.5078 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1747 3.0417 -1.8805 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5291 -0.4177 -1.9551 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9005 -2.3773 -0.8603 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9701 -1.7076 0.7532 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1969 -1.1404 2.2331 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9468 0.4173 2.2778 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2323 0.3103 2.5684 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4847 1.8923 -0.9812 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5628 -1.9384 1.5117 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7129 -1.0938 2.3022 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8483 3.8236 0.5264 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3548 3.9029 -1.1785 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4409 4.7818 0.0510 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3173 -2.7379 1.3552 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1224 -2.5321 -0.0067 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4849 -2.0139 -1.6708 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6466 -1.7299 -0.3920 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6722 0.9983 1.3384 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0622 -0.0359 1.4743 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4693 -0.7139 1.7714 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6404 0.5762 -0.7279 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4204 -3.4274 -0.7712 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1569 -3.8458 -0.0711 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2751 -4.8229 0.2569 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5225 -4.6710 2.6549 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1693 -3.1692 3.5172 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1288 -4.0286 2.6679 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4282 1.5208 2.5919 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4798 -1.8910 -1.8542 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8334 -0.0678 -2.7108 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6795 2.0490 1.6735 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5060 0.3435 -0.9290 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 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 13 1 0 0 0 0
8 35 1 0 0 0 0
9 12 1 0 0 0 0
9 18 2 0 0 0 0
10 16 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 14 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 14 1 0 0 0 0
12 21 1 0 0 0 0
12 40 1 0 0 0 0
13 19 1 0 0 0 0
13 22 1 0 0 0 0
13 41 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 16 1 0 0 0 0
15 18 1 0 0 0 0
15 20 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
17 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 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 2 0 0 0 0
22 27 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
2,4,6-trihydroxy-5-[1-[6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylbutyl]benzene-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/h12-18,21,31-34H,7-11H2,1-6H3
4.3 InChlKey
XJNGQIYBMXBCRU-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1CCC(C2(C1=CC(CC2)C(C)(C)O)C)C(CC(C)C)C3=C(C(=C(C(=C3O)C=O)O)C=O)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
