3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 70 0 1 0 0 0 0 0999 V2000
-0.3532 -4.2281 0.3365 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1020 1.7281 -0.6116 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2736 0.2056 -1.3825 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0570 -5.6621 0.8621 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9286 0.9317 -2.6324 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0281 1.7609 0.2419 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2828 3.2044 1.1600 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0419 2.2718 0.0046 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3613 -2.2932 -0.3077 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8903 -1.9594 -0.4158 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5606 -3.3104 0.8216 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0469 -2.9352 -0.0695 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2906 -1.1051 -0.1105 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4093 -0.7478 -0.9217 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9723 -0.5131 -1.0111 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9148 -1.4824 -0.6164 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6730 3.4286 0.1252 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5444 3.0816 -0.8581 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4257 -2.7148 -0.1629 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8548 2.4655 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6748 -4.5159 0.6521 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9979 2.8190 0.9443 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2582 -0.8100 -1.0710 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1753 -0.3108 1.0303 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3896 0.7909 -1.5492 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7440 0.5236 1.8704 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3473 -0.7950 1.3852 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3665 -1.2411 -0.7116 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0212 1.6999 0.9467 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7381 -1.3498 0.0889 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3426 3.9960 -0.6578 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2685 -1.6533 0.1942 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1104 0.2792 -0.8905 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0276 0.7786 1.2107 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9953 1.0736 0.2504 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8842 2.2089 0.4394 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0600 4.3796 1.4134 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6225 -2.7879 -1.2549 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6031 -3.6526 0.8303 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3457 -2.8927 1.8130 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2909 3.3759 1.1528 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0102 4.4573 -0.0483 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9056 3.1991 -1.8868 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2232 2.4517 -1.0310 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5125 1.4518 0.2261 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1059 -3.5186 0.1104 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6450 2.9693 1.9705 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4886 3.7473 0.6316 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3594 -1.4186 -1.9654 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4256 -0.5203 1.7885 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1706 0.7821 2.8465 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6639 0.4154 2.0096 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2294 -1.5416 2.1810 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4271 -0.6717 1.2353 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7049 -0.6618 -1.5657 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2564 -2.2845 -0.1583 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9356 -0.6565 -0.7371 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4584 3.7284 -1.3555 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6094 5.0449 -0.8182 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0708 3.8876 0.3510 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9547 -2.2285 1.0617 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8569 0.4971 -1.6499 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9211 1.3728 2.1145 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8101 0.9948 -1.7014 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4473 5.0746 1.9935 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9506 4.1242 1.9952 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3386 4.8580 0.4698 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 21 1 0 0 0 0
2 18 1 0 0 0 0
2 25 1 0 0 0 0
3 14 1 0 0 0 0
3 64 1 0 0 0 0
4 21 2 0 0 0 0
5 25 2 0 0 0 0
6 29 2 0 0 0 0
7 36 1 0 0 0 0
7 37 1 0 0 0 0
8 36 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
9 38 1 0 0 0 0
10 12 2 0 0 0 0
10 14 1 0 0 0 0
11 21 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 19 1 0 0 0 0
13 23 2 0 0 0 0
13 24 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
15 25 1 0 0 0 0
16 19 2 0 0 0 0
16 28 1 0 0 0 0
17 18 1 0 0 0 0
17 20 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 31 1 0 0 0 0
18 43 1 0 0 0 0
19 46 1 0 0 0 0
20 22 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
22 29 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
23 33 1 0 0 0 0
23 49 1 0 0 0 0
24 34 2 0 0 0 0
24 50 1 0 0 0 0
26 27 1 0 0 0 0
26 29 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
27 30 1 0 0 0 0
27 53 1 0 0 0 0
27 54 1 0 0 0 0
28 32 2 3 0 0 0
28 55 1 0 0 0 0
30 32 1 0 0 0 0
30 56 1 0 0 0 0
30 57 1 0 0 0 0
31 58 1 0 0 0 0
31 59 1 0 0 0 0
31 60 1 0 0 0 0
32 61 1 0 0 0 0
33 35 2 0 0 0 0
33 62 1 0 0 0 0
34 35 1 0 0 0 0
34 63 1 0 0 0 0
35 36 1 0 0 0 0
37 65 1 0 0 0 0
37 66 1 0 0 0 0
37 67 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 4-[(4S,20S)-22-hydroxy-4-methyl-2,8,18-trioxo-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraen-20-yl]benzoate
4.2 InChl
InChI=1S/C29H30O8/c1-17-7-6-10-21(30)9-5-3-4-8-20-15-23-26(27(32)25(20)29(34)36-17)22(16-24(31)37-23)18-11-13-19(14-12-18)28(33)35-2/h4,8,11-15,17,22,32H,3,5-7,9-10,16H2,1-2H3/t17-,22-/m0/s1
4.3 InChlKey
PPTKLYXZYIJXTH-JTSKRJEESA-N
4.4 Canonical SMILES
C[C@H]1CCCC(=O)CCCC=CC2=CC3=C([C@@H](CC(=O)O3)C4=CC=C(C=C4)C(=O)OC)C(=C2C(=O)O1)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
