3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
80 82 0 1 0 0 0 0 0999 V2000
0.2136 -1.5362 -0.6973 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3474 2.8416 -0.1203 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5188 -0.7436 -0.1798 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4677 2.9662 -0.3710 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8768 -0.3261 -1.0121 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5844 -2.8167 -2.0770 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7407 1.9134 1.0471 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9218 -3.5147 1.0929 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5703 0.5664 -0.4173 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9052 -0.7802 -0.5189 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8484 0.6288 -0.5430 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2085 -1.2694 -0.4463 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2762 -0.6843 -0.7121 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5231 -2.7224 -0.5611 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6096 -1.0575 -0.8728 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9263 1.0385 -0.1519 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6055 1.5007 -0.2290 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2198 -0.3229 -0.2590 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5233 -3.4618 0.7953 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8150 1.6512 -0.5323 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1641 1.3063 -0.6917 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5518 -0.0249 -0.8588 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6571 -3.4994 0.0432 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2576 3.1213 -0.9851 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9853 -2.4501 -1.0452 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0103 1.9969 0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2040 2.3838 -0.6830 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3489 -4.9675 0.6146 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9291 -4.1523 0.6122 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8319 4.3842 -0.3193 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8222 -3.2141 1.5571 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7437 -4.5661 -0.5592 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2199 2.6072 -2.0549 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9841 2.4301 0.6054 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8705 -3.1380 1.2497 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9027 4.9580 0.7429 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7012 -2.5518 2.9047 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0638 3.4417 1.4908 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9177 3.3092 2.7240 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3425 4.7548 1.3757 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4762 -2.8681 -1.0856 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7705 -3.1822 -1.2160 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6885 -3.1020 1.4103 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1209 -3.0009 0.8600 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3166 3.3872 -1.4768 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8985 2.2528 -1.5227 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7527 3.3527 -0.9135 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1417 -5.3883 -0.0137 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3844 -5.4832 1.5805 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3867 -5.1949 0.1450 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4708 -4.6875 -0.1771 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6466 -4.8946 1.3684 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8037 4.1670 0.1409 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0074 5.1505 -1.0842 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2502 -5.1250 -1.3538 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4240 -5.2804 0.2066 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8466 -4.1177 -0.9975 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8074 1.7266 -2.5594 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1807 2.3141 -1.6174 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4080 3.3734 -2.8140 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5598 2.9351 0.4424 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1224 0.0069 -0.0623 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6644 3.1156 -0.8982 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5714 1.5382 0.8203 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3138 -2.4775 0.5007 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6917 -3.6574 1.7544 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3494 -2.5264 1.9928 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9253 5.2024 0.3150 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3288 5.8808 1.1500 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7513 4.2693 1.5784 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4309 0.4561 -1.1378 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2490 -1.5637 2.7905 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6937 -2.4373 3.3493 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0899 -3.1734 3.5635 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6843 4.0909 2.7391 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3019 3.4083 3.6239 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4292 2.3424 2.7774 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7316 4.9250 2.2689 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6736 4.8218 0.5165 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0658 5.5731 1.2949 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 13 1 0 0 0 0
2 17 1 0 0 0 0
2 61 1 0 0 0 0
3 18 1 0 0 0 0
3 62 1 0 0 0 0
4 20 1 0 0 0 0
4 63 1 0 0 0 0
5 22 1 0 0 0 0
5 71 1 0 0 0 0
6 25 2 0 0 0 0
7 26 2 0 0 0 0
8 31 2 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
9 17 1 0 0 0 0
10 12 1 0 0 0 0
11 13 2 0 0 0 0
11 20 1 0 0 0 0
12 14 1 0 0 0 0
12 18 2 0 0 0 0
13 15 1 0 0 0 0
14 19 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 22 2 0 0 0 0
15 25 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
16 26 1 0 0 0 0
19 28 1 0 0 0 0
19 31 1 0 0 0 0
19 43 1 0 0 0 0
20 21 2 0 0 0 0
21 22 1 0 0 0 0
21 27 1 0 0 0 0
23 25 1 0 0 0 0
23 29 1 0 0 0 0
23 32 1 0 0 0 0
23 44 1 0 0 0 0
24 26 1 0 0 0 0
24 30 1 0 0 0 0
24 33 1 0 0 0 0
24 45 1 0 0 0 0
27 34 1 0 0 0 0
27 46 1 0 0 0 0
27 47 1 0 0 0 0
28 48 1 0 0 0 0
28 49 1 0 0 0 0
28 50 1 0 0 0 0
29 35 1 0 0 0 0
29 51 1 0 0 0 0
29 52 1 0 0 0 0
30 36 1 0 0 0 0
30 53 1 0 0 0 0
30 54 1 0 0 0 0
31 37 1 0 0 0 0
32 55 1 0 0 0 0
32 56 1 0 0 0 0
32 57 1 0 0 0 0
33 58 1 0 0 0 0
33 59 1 0 0 0 0
33 60 1 0 0 0 0
34 38 2 0 0 0 0
34 64 1 0 0 0 0
35 65 1 0 0 0 0
35 66 1 0 0 0 0
35 67 1 0 0 0 0
36 68 1 0 0 0 0
36 69 1 0 0 0 0
36 70 1 0 0 0 0
37 72 1 0 0 0 0
37 73 1 0 0 0 0
37 74 1 0 0 0 0
38 39 1 0 0 0 0
38 40 1 0 0 0 0
39 75 1 0 0 0 0
39 76 1 0 0 0 0
39 77 1 0 0 0 0
40 78 1 0 0 0 0
40 79 1 0 0 0 0
40 80 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-methyl-1-[1,3,7,9-tetrahydroxy-6-[(2S)-2-methylbutanoyl]-8-(3-methylbut-2-enyl)-4-[(2S)-2-methyl-3-oxobutyl]dibenzofuran-2-yl]butan-1-one
4.2 InChl
InChI=1S/C32H40O8/c1-9-15(5)25(34)23-29(38)20(13-17(7)18(8)33)31-22(30(23)39)21-27(36)19(12-11-14(3)4)28(37)24(32(21)40-31)26(35)16(6)10-2/h11,15-17,36-39H,9-10,12-13H2,1-8H3/t15-,16-,17-/m0/s1
4.3 InChlKey
PFTSKQQONBRAAH-ULQDDVLXSA-N
4.4 Canonical SMILES
CC[C@H](C)C(=O)C1=C(C2=C(C(=C1O)C[C@H](C)C(=O)C)OC3=C2C(=C(C(=C3C(=O)[C@@H](C)CC)O)CC=C(C)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
