3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
68 71 0 1 0 0 0 0 0999 V2000
-4.5466 -1.1460 0.4505 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0694 -4.0609 0.4823 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7676 -1.0025 0.4372 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1387 5.0953 0.5006 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5347 2.2044 -0.8986 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2993 2.4977 -0.9794 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7121 1.6157 -0.5732 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2609 -0.4466 0.3143 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0903 -2.7684 1.2546 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1742 -2.0819 -0.4482 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2818 -3.3122 -0.7180 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9110 -2.9073 -1.2516 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3703 -1.7268 -0.4957 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2048 -0.9264 0.2914 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6776 0.1609 0.9943 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5387 -1.3430 -1.7484 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4826 -2.4981 0.2442 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5490 1.0176 1.8554 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0103 -1.4017 -0.5977 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3792 2.0603 1.0833 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3216 0.4690 0.8952 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4885 -0.3099 0.0963 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5546 3.1227 0.3238 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9443 0.0169 -0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9292 4.1791 1.2448 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4498 3.7976 -0.7232 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3817 1.1981 -0.4875 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1251 -0.8177 0.3866 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8424 1.4441 -0.5566 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7112 0.3533 -0.0883 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1017 0.4857 -0.1156 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9274 -1.8661 0.8380 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9021 -0.5644 0.3361 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3163 -1.7380 0.8119 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2333 2.0778 -2.2751 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9278 -0.8782 -0.8694 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7717 -3.9889 -1.4283 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9857 -2.6327 -2.3103 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2096 -3.7464 -1.1680 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1887 -0.4858 -1.5364 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0565 -2.0038 -2.4514 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6572 -0.9305 -2.2496 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1235 -1.6270 0.4250 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2876 -2.9382 1.2286 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0430 -3.2217 -0.3568 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2297 0.3789 2.4337 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9431 1.5265 2.6157 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3617 -2.0119 -1.2237 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0250 1.5290 0.3725 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0523 2.5635 1.7893 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9178 1.3155 1.4468 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7505 2.6400 -0.2437 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5671 -4.8595 0.2467 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7053 4.7427 1.7737 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2802 3.7053 1.9875 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2818 4.3289 -0.2484 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8697 3.0571 -1.4126 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8860 4.5181 -1.3247 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7704 5.7349 1.1337 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4658 -2.7784 1.2078 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1377 2.1522 -2.8890 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2895 1.1404 -2.4924 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4302 2.9021 -2.5536 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0567 2.2656 -0.8681 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5141 -3.4963 1.5444 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0011 -0.7181 -0.7354 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5935 -0.2973 -1.7348 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7529 -1.9446 -1.0436 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 14 1 0 0 0 0
2 11 1 0 0 0 0
2 53 1 0 0 0 0
3 24 1 0 0 0 0
3 28 1 0 0 0 0
4 25 1 0 0 0 0
4 59 1 0 0 0 0
5 27 1 0 0 0 0
5 35 1 0 0 0 0
6 29 2 0 0 0 0
7 31 1 0 0 0 0
7 64 1 0 0 0 0
8 33 1 0 0 0 0
8 36 1 0 0 0 0
9 34 1 0 0 0 0
9 65 1 0 0 0 0
10 11 1 0 0 0 0
10 16 1 0 0 0 0
10 17 1 0 0 0 0
11 12 1 0 0 0 0
11 37 1 0 0 0 0
12 13 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 14 2 0 0 0 0
13 19 1 0 0 0 0
14 15 1 0 0 0 0
15 18 1 0 0 0 0
15 21 2 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 20 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 22 2 0 0 0 0
19 48 1 0 0 0 0
20 23 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 22 1 0 0 0 0
21 51 1 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
23 26 1 0 0 0 0
23 52 1 0 0 0 0
24 27 2 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
26 56 1 0 0 0 0
26 57 1 0 0 0 0
26 58 1 0 0 0 0
27 29 1 0 0 0 0
28 30 2 0 0 0 0
28 32 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 33 2 0 0 0 0
32 34 2 0 0 0 0
32 60 1 0 0 0 0
33 34 1 0 0 0 0
35 61 1 0 0 0 0
35 62 1 0 0 0 0
35 63 1 0 0 0 0
36 66 1 0 0 0 0
36 67 1 0 0 0 0
36 68 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,7-dihydroxy-2-[3-hydroxy-8-(4-hydroxy-3-methylbutyl)-2,2-dimethyl-3,4-dihydrochromen-6-yl]-3,6-dimethoxychromen-4-one
4.2 InChl
InChI=1S/C27H32O9/c1-13(12-28)6-7-14-8-15(9-16-10-19(30)27(2,3)36-23(14)16)24-26(34-5)22(32)20-18(35-24)11-17(29)25(33-4)21(20)31/h8-9,11,13,19,28-31H,6-7,10,12H2,1-5H3
4.3 InChlKey
AOOXRYIETPBDAU-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(CCC1=CC(=CC2=C1OC(C(C2)O)(C)C)C3=C(C(=O)C4=C(O3)C=C(C(=C4O)OC)O)OC)CO
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
