3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 72 0 1 0 0 0 0 0999 V2000
-0.7495 0.2180 1.6018 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6830 0.4271 -1.9607 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9020 -2.4971 -0.2311 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3514 -4.2797 -1.7811 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7347 0.2489 -2.0617 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9491 -4.2591 0.4504 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7677 1.1820 -0.2675 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3727 1.6122 2.0718 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6231 2.0593 -2.2341 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6555 4.2428 -0.5153 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0324 -0.0503 0.3890 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0015 -0.2961 -0.7818 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7033 -1.4596 0.6233 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9750 -1.8103 -1.0706 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4645 -2.2035 -0.7077 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2470 0.2339 -0.1693 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0126 1.1081 0.1419 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0273 0.4880 1.1843 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1107 -1.4417 1.1949 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6234 -3.6895 -0.5825 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4920 0.4414 -0.7461 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8861 1.0634 -0.9450 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0242 0.9524 2.0256 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0294 2.2045 1.0047 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2062 -1.4912 0.3376 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2964 -1.3762 2.5728 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4826 0.9130 0.0946 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2561 1.1595 1.4372 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7758 2.1142 -1.1689 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9190 3.2551 0.7808 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4983 -1.4750 0.8628 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5886 -1.3598 3.0979 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7920 3.2101 -0.3060 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6893 -1.4093 2.2430 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3234 1.6239 0.9876 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4660 -5.7061 -1.8041 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7266 -0.7203 -2.4125 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8957 1.4521 -2.0194 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1967 5.3150 -1.3362 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1019 -1.9883 1.3817 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2183 -2.0405 -2.1139 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1458 -1.8597 -1.4918 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0887 -0.1095 -2.5109 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9243 -3.4265 -0.5151 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8909 0.2311 -1.6395 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8483 1.1421 3.0766 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3705 2.2784 1.8640 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1051 -1.5614 -0.7391 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4470 -1.3342 3.2490 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9277 4.1052 1.4576 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3559 -1.5170 0.1977 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7375 -1.3078 4.1725 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6955 -1.3970 2.6517 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1620 0.9685 1.2496 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7011 2.6453 0.8635 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2443 -6.1538 -1.1024 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4899 -6.0077 -1.5637 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2264 -6.0502 -2.8137 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4923 -1.0948 -3.4131 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7249 -1.5669 -1.7173 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7149 -0.2535 -2.4433 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7781 0.3764 -1.8591 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5038 1.6066 -2.9150 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4085 1.9066 -1.1658 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9544 4.9548 -2.3411 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9985 6.0543 -1.4138 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3209 5.7940 -0.8871 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 18 1 0 0 0 0
2 12 1 0 0 0 0
2 43 1 0 0 0 0
3 14 1 0 0 0 0
3 44 1 0 0 0 0
4 20 1 0 0 0 0
4 36 1 0 0 0 0
5 21 1 0 0 0 0
5 37 1 0 0 0 0
6 20 2 0 0 0 0
7 27 1 0 0 0 0
7 35 1 0 0 0 0
8 28 1 0 0 0 0
8 35 1 0 0 0 0
9 29 1 0 0 0 0
9 38 1 0 0 0 0
10 33 1 0 0 0 0
10 39 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 17 1 0 0 0 0
12 14 1 0 0 0 0
12 16 1 0 0 0 0
13 15 1 0 0 0 0
13 19 1 0 0 0 0
13 40 1 0 0 0 0
14 15 1 0 0 0 0
14 41 1 0 0 0 0
15 20 1 0 0 0 0
15 42 1 0 0 0 0
16 18 1 0 0 0 0
16 21 2 0 0 0 0
17 22 2 0 0 0 0
17 24 1 0 0 0 0
18 23 2 0 0 0 0
19 25 2 0 0 0 0
19 26 1 0 0 0 0
21 27 1 0 0 0 0
22 29 1 0 0 0 0
22 45 1 0 0 0 0
23 28 1 0 0 0 0
23 46 1 0 0 0 0
24 30 2 0 0 0 0
24 47 1 0 0 0 0
25 31 1 0 0 0 0
25 48 1 0 0 0 0
26 32 2 0 0 0 0
26 49 1 0 0 0 0
27 28 2 0 0 0 0
29 33 2 0 0 0 0
30 33 1 0 0 0 0
30 50 1 0 0 0 0
31 34 2 0 0 0 0
31 51 1 0 0 0 0
32 34 1 0 0 0 0
32 52 1 0 0 0 0
34 53 1 0 0 0 0
35 54 1 0 0 0 0
35 55 1 0 0 0 0
36 56 1 0 0 0 0
36 57 1 0 0 0 0
36 58 1 0 0 0 0
37 59 1 0 0 0 0
37 60 1 0 0 0 0
37 61 1 0 0 0 0
38 62 1 0 0 0 0
38 63 1 0 0 0 0
38 64 1 0 0 0 0
39 65 1 0 0 0 0
39 66 1 0 0 0 0
39 67 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (10S,11R,12R,13S,14R)-14-(3,4-dimethoxyphenyl)-10,11-dihydroxy-8-methoxy-13-phenyl-4,6,15-trioxatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),8-triene-12-carboxylate
4.2 InChl
InChI=1S/C29H28O10/c1-33-17-11-10-16(12-18(17)34-2)29-22(15-8-6-5-7-9-15)21(27(31)36-4)26(30)28(29,32)23-19(39-29)13-20-24(25(23)35-3)38-14-37-20/h5-13,21-22,26,30,32H,14H2,1-4H3/t21-,22-,26-,28+,29+/m1/s1
4.3 InChlKey
IUVIEVMKPACGLK-NPWWZGLVSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)[C@]23[C@@H]([C@H]([C@H]([C@]2(C4=C(C5=C(C=C4O3)OCO5)OC)O)O)C(=O)OC)C6=CC=CC=C6)OC
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
