3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 71 0 1 0 0 0 0 0999 V2000
2.4404 3.2454 -0.8854 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5145 1.7550 0.7705 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0485 -0.2627 1.7330 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4264 -2.3039 0.6166 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9868 -2.6334 -0.7878 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5838 -2.2885 0.6791 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5632 -1.2077 -2.6904 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9993 -2.5706 -0.7863 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0049 0.7279 2.7641 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0412 3.1051 -0.6037 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2959 2.7405 -1.9341 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8579 2.0877 0.5703 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6652 1.3505 -2.5048 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7320 0.8358 0.5136 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2518 0.2608 -1.9890 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5633 4.4921 -0.1100 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3640 -0.3729 -0.1473 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5516 3.7785 -3.0466 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0855 -0.5369 -0.8623 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9845 0.9107 1.1679 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2589 -1.4686 -0.1329 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4859 0.0716 -2.6448 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8264 -1.5201 -0.4198 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8205 -0.1847 1.1530 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4668 -1.3447 0.5191 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3424 -0.8999 -2.1751 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0213 -1.6751 -1.0915 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7984 1.0733 1.9116 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4274 -1.6112 1.3900 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9737 -2.2705 -1.8061 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2528 0.7881 2.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4283 -2.7335 -2.1397 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5238 -3.6996 0.4822 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6707 -0.3480 2.6623 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1414 1.6678 1.4167 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0371 -0.6161 2.7449 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5078 1.3999 1.4993 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9556 0.2579 2.1635 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7842 2.7680 -1.7326 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1710 2.6202 1.4817 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7171 1.0924 -2.3513 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5596 1.3502 -3.5990 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5223 4.5189 0.0278 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0365 4.7488 0.8454 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8591 5.2942 -0.7932 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0190 3.5014 -3.9636 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1847 4.7706 -2.7704 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6164 3.8563 -3.2891 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7802 2.4138 -1.2510 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2943 1.8191 1.6770 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7620 0.6800 -3.5006 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3576 -1.5784 0.8114 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6069 -2.1718 2.3147 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9119 -1.9796 -1.3197 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1499 -3.1744 -2.4006 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5218 -2.7339 -2.1848 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0301 -1.9146 -2.7466 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0624 -3.6793 -2.5488 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3172 -3.9747 -0.5579 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2742 -4.0995 1.1145 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4692 -4.1489 0.8002 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9651 -1.0377 3.1160 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8193 2.5695 0.9044 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3857 -1.5061 3.2605 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2234 2.0812 1.0485 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0195 0.0491 2.2275 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 49 1 0 0 0 0
2 12 1 0 0 0 0
2 28 1 0 0 0 0
3 24 1 0 0 0 0
3 29 1 0 0 0 0
4 25 1 0 0 0 0
4 29 1 0 0 0 0
5 21 1 0 0 0 0
5 32 1 0 0 0 0
6 23 1 0 0 0 0
6 33 1 0 0 0 0
7 26 1 0 0 0 0
7 30 1 0 0 0 0
8 27 1 0 0 0 0
8 30 1 0 0 0 0
9 28 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 16 1 0 0 0 0
11 13 1 0 0 0 0
11 18 1 0 0 0 0
11 39 1 0 0 0 0
12 14 1 0 0 0 0
12 40 1 0 0 0 0
13 15 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 17 1 0 0 0 0
14 20 2 0 0 0 0
15 19 1 0 0 0 0
15 22 2 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 19 1 0 0 0 0
17 21 2 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 23 2 0 0 0 0
20 24 1 0 0 0 0
20 50 1 0 0 0 0
21 25 1 0 0 0 0
22 26 1 0 0 0 0
22 51 1 0 0 0 0
23 27 1 0 0 0 0
24 25 2 0 0 0 0
26 27 2 0 0 0 0
28 31 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
30 54 1 0 0 0 0
30 55 1 0 0 0 0
31 34 2 0 0 0 0
31 35 1 0 0 0 0
32 56 1 0 0 0 0
32 57 1 0 0 0 0
32 58 1 0 0 0 0
33 59 1 0 0 0 0
33 60 1 0 0 0 0
33 61 1 0 0 0 0
34 36 1 0 0 0 0
34 62 1 0 0 0 0
35 37 2 0 0 0 0
35 63 1 0 0 0 0
36 38 2 0 0 0 0
36 64 1 0 0 0 0
37 38 1 0 0 0 0
37 65 1 0 0 0 0
38 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(11S,12S,13S)-12-hydroxy-3,22-dimethoxy-12,13-dimethyl-5,7,18,20-tetraoxapentacyclo[13.7.0.02,10.04,8.017,21]docosa-1(22),2,4(8),9,15,17(21)-hexaen-11-yl] benzoate
4.2 InChl
InChI=1S/C29H28O9/c1-15-10-17-11-19-23(36-13-34-19)25(32-3)21(17)22-18(12-20-24(26(22)33-4)37-14-35-20)27(29(15,2)31)38-28(30)16-8-6-5-7-9-16/h5-9,11-12,15,27,31H,10,13-14H2,1-4H3/t15-,27-,29-/m0/s1
4.3 InChlKey
PGEJVRVFUGSAJF-SSEZWIOCSA-N
4.4 Canonical SMILES
CC1CC2=CC3=C(C(=C2C4=C(C5=C(C=C4C(C1(C)O)OC(=O)C6=CC=CC=C6)OCO5)OC)OC)OCO3
4.5 lsomeric SMILES
C[C@H]1CC2=CC3=C(C(=C2C4=C(C5=C(C=C4[C@@H]([C@@]1(C)O)OC(=O)C6=CC=CC=C6)OCO5)OC)OC)OCO3
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
