3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
74 77 0 1 0 0 0 0 0999 V2000
4.6167 -3.3706 1.0804 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6157 -1.2207 -1.1791 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3924 3.2027 0.1432 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9602 1.8113 0.3980 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9061 -0.8511 -1.6730 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2361 4.7402 0.9683 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3922 0.9435 0.5378 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9275 1.9634 -0.4333 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8749 1.0440 0.2908 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6356 -0.2561 0.0440 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0625 -1.5461 0.7838 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0978 -0.1777 0.2277 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6075 -0.0383 -0.4373 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3421 -2.2378 0.2321 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7961 -2.4347 0.7977 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7166 -1.6558 0.0494 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6090 -1.3517 0.3476 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8960 3.4178 -0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6977 1.6926 -1.8829 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4417 0.6908 -0.8520 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6380 0.3197 1.6112 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1950 -2.7811 -1.1986 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9924 0.9884 -0.5200 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9678 0.0077 -0.7001 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3490 2.2454 -0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2999 0.2841 -0.3920 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6810 2.5217 0.2766 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6564 1.5411 0.0964 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3201 -0.7417 -0.5808 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0532 3.8362 0.7884 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6522 -1.7060 0.5714 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0769 -3.1139 0.1182 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9524 -3.7658 -0.6891 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4353 -4.0016 1.3130 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0768 1.2745 1.5199 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4720 1.4538 1.0992 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7946 -0.4475 -1.0148 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2718 -1.3031 1.8368 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6491 0.2983 -0.5256 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2899 -0.2209 -1.4627 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4840 -2.5969 1.8373 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9401 -3.4269 0.3621 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7432 -1.9577 -1.0047 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2474 -1.9247 0.4886 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4730 -1.9430 0.0123 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8089 -1.1485 1.4091 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0672 3.5955 0.9614 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6703 3.9583 -0.6605 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9231 3.8513 -0.3608 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4858 2.1915 -2.4620 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6885 0.6659 -2.2429 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7542 2.1448 -2.2077 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5068 0.2234 -1.8434 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9920 1.6305 -0.9530 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7946 1.3961 1.7357 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2081 -0.1645 2.4127 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4115 0.0910 1.8253 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4236 -3.5553 -1.2569 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1227 -3.2688 -1.5218 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9564 -2.0069 -1.9310 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3965 -3.8328 0.7283 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4025 -1.6989 -1.4805 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7113 3.9158 0.7160 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1167 4.0108 1.0191 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5314 1.0589 0.1769 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4616 -1.2444 1.1495 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7769 -1.7762 1.2291 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9616 -3.0351 -0.5257 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8116 -3.2717 -1.6542 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1918 -4.8128 -0.9067 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0026 -3.7478 -0.1440 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2497 -3.5558 1.8936 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7644 -4.9913 0.9794 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5768 -4.1351 1.9800 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 61 1 0 0 0 0
2 24 1 0 0 0 0
2 62 1 0 0 0 0
3 25 1 0 0 0 0
3 63 1 0 0 0 0
4 28 1 0 0 0 0
4 65 1 0 0 0 0
5 29 2 0 0 0 0
6 30 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 35 1 0 0 0 0
8 9 1 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
9 13 1 0 0 0 0
9 36 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 37 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
11 38 1 0 0 0 0
12 16 1 0 0 0 0
12 20 1 0 0 0 0
12 21 1 0 0 0 0
13 17 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 17 1 0 0 0 0
14 22 1 0 0 0 0
15 16 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 47 1 0 0 0 0
18 48 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 23 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
21 57 1 0 0 0 0
22 58 1 0 0 0 0
22 59 1 0 0 0 0
22 60 1 0 0 0 0
23 24 1 0 0 0 0
23 25 2 0 0 0 0
24 26 2 0 0 0 0
25 27 1 0 0 0 0
26 28 1 0 0 0 0
26 29 1 0 0 0 0
27 28 2 0 0 0 0
27 30 1 0 0 0 0
29 31 1 0 0 0 0
30 64 1 0 0 0 0
31 32 1 0 0 0 0
31 66 1 0 0 0 0
31 67 1 0 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
32 68 1 0 0 0 0
33 69 1 0 0 0 0
33 70 1 0 0 0 0
33 71 1 0 0 0 0
34 72 1 0 0 0 0
34 73 1 0 0 0 0
34 74 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[[(1aR,4R,4aR,7R,7aS,7bR)-4-hydroxy-1,1,4,7-tetramethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-yl]methyl]-2,4,6-trihydroxy-5-(3-methylbutanoyl)benzaldehyde
4.2 InChl
InChI=1S/C28H40O6/c1-14(2)11-19(30)20-24(32)15(23(31)16(13-29)25(20)33)12-27(5)9-7-18-22(27)21-17(26(21,3)4)8-10-28(18,6)34/h13-14,17-18,21-22,31-34H,7-12H2,1-6H3/t17-,18-,21-,22-,27-,28-/m1/s1
4.3 InChlKey
FIAVDQNPFGKTBO-WQHFGFHISA-N
4.4 Canonical SMILES
CC(C)CC(=O)C1=C(C(=C(C(=C1O)C=O)O)C[C@]2(CC[C@@H]3[C@@H]2[C@H]4[C@H](C4(C)C)CC[C@@]3(C)O)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
