3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 63 0 1 0 0 0 0 0999 V2000
1.2130 0.3781 -0.4452 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8274 0.5627 -1.0526 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6433 0.0134 1.8693 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2782 1.1517 2.9730 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0958 0.5206 1.4831 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4682 1.3512 -3.1989 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8919 -1.9240 1.1562 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8010 4.8948 0.3919 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7963 4.6684 -0.6726 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1491 -4.3557 1.2495 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6447 0.0606 -0.3885 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6337 0.6169 1.0654 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4330 0.7302 -1.1034 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5517 -1.4887 -0.4683 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2762 0.4194 1.7458 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1289 0.9210 0.8695 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8353 -2.2057 -0.0556 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2793 0.3702 -2.5805 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0310 -1.4710 -0.5588 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9482 -0.2183 -1.0186 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2491 0.8929 0.8483 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1925 -0.0354 0.3787 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4546 2.2628 0.6824 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3604 0.4323 -0.2692 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0025 -1.4178 0.5382 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6032 2.7228 0.0451 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5504 1.8147 -0.4286 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3039 -0.4959 -0.7387 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9501 -2.3258 0.0651 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0986 -1.8658 -0.5722 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8168 4.1515 -0.1257 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1311 -2.8146 -1.0888 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7395 -3.7604 0.2369 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0052 -4.5570 -0.8322 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8763 1.6884 1.0472 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5479 1.8235 -1.0553 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3637 -1.7798 -1.5099 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7054 -1.8751 0.1100 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1310 -0.6326 2.0160 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1762 2.0159 0.8164 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8276 -3.2197 -0.4720 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8966 -2.3158 1.0317 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7879 -0.5992 -2.7099 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2434 0.3648 -3.0968 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5023 0.3502 1.5641 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9877 -1.9834 -0.5637 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7958 0.3163 -1.4241 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3968 2.0936 2.7625 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3810 1.1040 -4.1353 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7255 2.9589 1.0864 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4483 2.1767 -0.9268 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2038 -0.1408 -1.2381 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9874 -2.2883 -1.5247 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5181 -3.4421 -0.2791 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7087 -3.4520 -1.8724 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9357 -2.8881 1.2489 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1073 -5.0016 -0.3957 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7083 -3.9054 -1.6589 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6676 -5.3356 -1.2187 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9543 5.8563 0.2721 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 16 1 0 0 0 0
2 11 1 0 0 0 0
2 20 1 0 0 0 0
3 12 1 0 0 0 0
3 45 1 0 0 0 0
4 15 1 0 0 0 0
4 48 1 0 0 0 0
5 16 1 0 0 0 0
5 21 1 0 0 0 0
6 18 1 0 0 0 0
6 49 1 0 0 0 0
7 25 1 0 0 0 0
7 56 1 0 0 0 0
8 31 1 0 0 0 0
8 60 1 0 0 0 0
9 31 2 0 0 0 0
10 33 2 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
12 15 1 0 0 0 0
12 35 1 0 0 0 0
13 18 1 0 0 0 0
13 36 1 0 0 0 0
14 17 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 16 1 0 0 0 0
15 39 1 0 0 0 0
16 40 1 0 0 0 0
17 19 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 20 2 0 0 0 0
19 46 1 0 0 0 0
20 47 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
22 25 1 0 0 0 0
23 26 2 0 0 0 0
23 50 1 0 0 0 0
24 27 2 0 0 0 0
24 28 1 0 0 0 0
25 29 2 0 0 0 0
26 27 1 0 0 0 0
26 31 1 0 0 0 0
27 51 1 0 0 0 0
28 30 2 0 0 0 0
28 52 1 0 0 0 0
29 30 1 0 0 0 0
29 33 1 0 0 0 0
30 32 1 0 0 0 0
32 53 1 0 0 0 0
32 54 1 0 0 0 0
32 55 1 0 0 0 0
33 34 1 0 0 0 0
34 57 1 0 0 0 0
34 58 1 0 0 0 0
34 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-acetyl-4-[[(6S,7R,9S,10R,11R)-10,11-dihydroxy-7-(hydroxymethyl)-1,8-dioxaspiro[5.5]undec-2-en-9-yl]oxy]-5-hydroxy-7-methylnaphthalene-2-carboxylic acid
4.2 InChl
InChI=1S/C24H26O10/c1-11-7-13-8-14(22(30)31)9-15(18(13)19(27)17(11)12(2)26)33-23-20(28)21(29)24(16(10-25)34-23)5-3-4-6-32-24/h4,6-9,16,20-21,23,25,27-29H,3,5,10H2,1-2H3,(H,30,31)/t16-,20-,21-,23-,24-/m1/s1
4.3 InChlKey
QGDGQCOKMSMIMF-WAICWVGJSA-N
4.4 Canonical SMILES
CC1=CC2=CC(=CC(=C2C(=C1C(=O)C)O)O[C@H]3[C@@H]([C@H]([C@@]4(CCC=CO4)[C@H](O3)CO)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
