3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
71 75 0 1 0 0 0 0 0999 V2000
0.1221 4.3461 -0.1598 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6946 1.7819 0.7412 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7031 -1.4260 -2.5816 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5280 -2.3097 0.6621 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9767 -2.7463 -0.7025 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9768 -2.4934 -0.9219 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9588 0.1347 1.6847 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3549 -2.2171 0.3611 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0999 0.7889 2.7310 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7552 3.1539 -0.6841 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0496 2.7481 -1.9642 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6704 2.1379 0.4985 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3588 1.3900 -2.5757 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5862 0.9211 0.4274 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4616 0.2462 -2.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2136 3.5449 -0.9858 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0152 3.8173 -3.0734 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2641 -0.2860 -0.2353 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0275 -0.5251 -0.9071 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8388 1.0259 1.0720 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7086 -0.0211 -2.6223 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8601 -1.5615 -0.4278 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2185 -1.3281 -0.2413 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4832 -1.0422 -2.1177 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0700 -1.7928 -1.0488 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7615 -0.0181 1.0548 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4523 -1.1962 0.3935 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9326 1.1096 1.8972 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0101 -2.5093 -1.6802 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3785 0.7994 2.0291 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3890 -3.7149 0.4646 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3993 -2.5407 -2.2791 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0320 0.6754 0.9160 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2891 -3.1732 1.4168 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7570 -0.3360 2.7159 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2990 1.6563 1.4613 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1154 -0.6275 2.8400 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6575 1.3648 1.5856 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0656 0.2229 2.2750 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1123 2.7108 -1.6833 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9683 2.7077 1.3935 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4315 1.1973 -2.4712 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1972 1.3990 -3.6629 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7798 2.7357 -1.4543 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2610 4.4221 -1.6401 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7302 3.8464 -0.0670 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0110 3.8707 -3.5251 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6980 3.5830 -3.8719 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2431 4.8084 -2.6876 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7938 4.1166 0.0742 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1013 1.9441 1.5952 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0576 0.5671 -3.4656 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1556 -3.4239 -2.2664 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9428 -2.2749 -1.1546 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2893 -4.2208 0.8257 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4600 -4.0617 1.0607 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2127 -3.9815 -0.5833 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0565 -3.4851 -2.7108 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4913 -2.5066 -2.3430 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9676 -1.7184 -2.8580 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9172 0.7312 1.5554 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2574 0.0297 0.0614 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7854 1.6843 0.5703 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4743 -2.6935 2.3830 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3141 -3.6709 1.4258 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0637 -3.9257 1.2460 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0263 -1.0080 3.1562 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0079 2.5576 0.9302 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4332 -1.5175 3.3752 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3977 2.0280 1.1475 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1232 -0.0040 2.3715 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 50 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 22 1 0 0 0 0
4 31 1 0 0 0 0
5 25 1 0 0 0 0
5 29 1 0 0 0 0
6 23 1 0 0 0 0
6 32 1 0 0 0 0
7 26 1 0 0 0 0
7 33 1 0 0 0 0
8 27 1 0 0 0 0
8 34 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 17 1 0 0 0 0
11 40 1 0 0 0 0
12 14 1 0 0 0 0
12 41 1 0 0 0 0
13 15 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 18 1 0 0 0 0
14 20 2 0 0 0 0
15 19 1 0 0 0 0
15 21 2 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 19 1 0 0 0 0
18 23 2 0 0 0 0
19 22 2 0 0 0 0
20 26 1 0 0 0 0
20 51 1 0 0 0 0
21 24 1 0 0 0 0
21 52 1 0 0 0 0
22 25 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 30 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
30 35 2 0 0 0 0
30 36 1 0 0 0 0
31 55 1 0 0 0 0
31 56 1 0 0 0 0
31 57 1 0 0 0 0
32 58 1 0 0 0 0
32 59 1 0 0 0 0
32 60 1 0 0 0 0
33 61 1 0 0 0 0
33 62 1 0 0 0 0
33 63 1 0 0 0 0
34 64 1 0 0 0 0
34 65 1 0 0 0 0
34 66 1 0 0 0 0
35 37 1 0 0 0 0
35 67 1 0 0 0 0
36 38 2 0 0 0 0
36 68 1 0 0 0 0
37 39 2 0 0 0 0
37 69 1 0 0 0 0
38 39 1 0 0 0 0
38 70 1 0 0 0 0
39 71 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(8S,9R,10S)-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl] benzoate
4.2 InChl
InChI=1S/C30H32O9/c1-16-12-18-13-21-25(38-15-37-21)26(35-5)22(18)23-19(14-20(33-3)24(34-4)27(23)36-6)28(30(16,2)32)39-29(31)17-10-8-7-9-11-17/h7-11,13-14,16,28,32H,12,15H2,1-6H3/t16-,28-,30+/m0/s1
4.3 InChlKey
UFCGDBKFOKKVAC-VLPWJMHXSA-N
4.4 Canonical SMILES
CC1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4C(C1(C)O)OC(=O)C5=CC=CC=C5)OC)OC)OC)OC)OCO3
4.5 lsomeric SMILES
C[C@H]1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4[C@@H]([C@]1(C)O)OC(=O)C5=CC=CC=C5)OC)OC)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
