3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 70 0 1 0 0 0 0 0999 V2000
1.4116 4.5749 0.2529 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0497 -2.4017 -0.0555 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4157 0.2266 -0.0475 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4151 4.8376 -1.6260 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9588 -3.7120 -0.7029 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4951 -3.2977 -1.1198 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8504 -3.7651 1.2875 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3166 4.1569 0.1376 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7269 -1.1407 0.4510 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3324 0.9774 0.2442 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1425 -0.1195 0.2457 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1488 0.7873 0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7351 -0.6061 0.1033 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0044 2.2546 0.5613 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5612 -1.4634 0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8821 -1.6512 0.2012 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6169 -0.0199 0.4688 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1079 2.1260 1.5899 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0680 1.0152 1.2202 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0337 1.8105 -0.1456 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2142 -0.8121 0.0619 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7238 3.4158 -0.0586 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4469 -1.0938 -0.1025 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3546 3.5282 -1.0889 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4101 -2.4511 -0.3523 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4724 -2.9671 0.5870 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8531 -3.2946 0.0927 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6238 3.2474 -0.3201 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7117 -2.0738 0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0466 0.3866 -0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4780 1.5936 -0.1758 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8546 -2.2420 -0.5029 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4522 1.2032 1.7783 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8736 -0.8920 -0.3992 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2423 -0.3850 -1.7675 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5547 4.7114 -0.5666 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4380 -2.5333 -1.4081 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9202 0.2897 1.2714 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9757 -4.2209 -0.1625 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6604 3.0652 1.6982 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6733 1.9140 2.5758 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2280 2.8320 -1.9230 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2933 -4.0159 0.7916 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7690 -3.7678 -0.8907 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1212 2.4634 -0.2821 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1262 1.6129 1.0206 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8500 0.2699 2.1839 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4413 1.9019 2.6229 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3991 5.4740 -0.8905 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0420 -3.6510 -1.0134 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3500 -0.1457 -2.3530 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8133 -1.1536 -2.2945 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8398 0.5246 -1.6638 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0798 5.6233 -0.2667 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2801 4.8167 -1.6218 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2502 3.8732 -0.4512 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1837 -1.6512 -2.0061 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5251 -2.6555 -1.4383 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9903 -3.4258 -1.8583 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4626 -0.4589 1.9275 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9952 0.0890 1.2337 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7814 1.2899 1.6971 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1681 -4.6399 0.4477 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7324 -3.7679 0.4868 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4507 -5.0480 -0.6990 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 36 1 0 0 0 0
2 29 1 0 0 0 0
2 37 1 0 0 0 0
3 30 1 0 0 0 0
3 38 1 0 0 0 0
4 24 1 0 0 0 0
4 49 1 0 0 0 0
5 25 1 0 0 0 0
5 50 1 0 0 0 0
6 32 1 0 0 0 0
6 39 1 0 0 0 0
7 26 2 0 0 0 0
8 28 2 0 0 0 0
9 34 2 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
10 14 1 0 0 0 0
11 15 1 0 0 0 0
11 17 1 0 0 0 0
12 13 1 0 0 0 0
12 20 2 0 0 0 0
13 16 2 0 0 0 0
13 21 1 0 0 0 0
14 18 1 0 0 0 0
14 22 2 0 0 0 0
15 16 1 0 0 0 0
15 25 2 0 0 0 0
16 26 1 0 0 0 0
17 19 2 0 0 0 0
17 23 1 0 0 0 0
18 19 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 33 1 0 0 0 0
20 28 1 0 0 0 0
20 31 1 0 0 0 0
21 29 2 0 0 0 0
21 30 1 0 0 0 0
22 24 1 0 0 0 0
23 32 2 0 0 0 0
23 34 1 0 0 0 0
24 28 1 0 0 0 0
24 42 1 0 0 0 0
25 32 1 0 0 0 0
26 27 1 0 0 0 0
27 29 1 0 0 0 0
27 43 1 0 0 0 0
27 44 1 0 0 0 0
30 31 2 0 0 0 0
31 45 1 0 0 0 0
33 46 1 0 0 0 0
33 47 1 0 0 0 0
33 48 1 0 0 0 0
34 35 1 0 0 0 0
35 51 1 0 0 0 0
35 52 1 0 0 0 0
35 53 1 0 0 0 0
36 54 1 0 0 0 0
36 55 1 0 0 0 0
36 56 1 0 0 0 0
37 57 1 0 0 0 0
37 58 1 0 0 0 0
37 59 1 0 0 0 0
38 60 1 0 0 0 0
38 61 1 0 0 0 0
38 62 1 0 0 0 0
39 63 1 0 0 0 0
39 64 1 0 0 0 0
39 65 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
19-acetyl-13,21-dihydroxy-7,9,14,20-tetramethoxy-17-methylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2(11),3,7,9,14,17,19,21-nonaene-5,12-dione
4.2 InChl
InChI=1S/C30H26O9/c1-10-7-13-20-19-12(26(33)28(35)29(13)38-5)8-15(36-3)22-16(37-4)9-14(32)21(24(19)22)25-23(20)17(10)18(11(2)31)30(39-6)27(25)34/h8,28,34-35H,7,9H2,1-6H3
4.3 InChlKey
SWPTZKGTJRUNTL-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C2C3=C4C(=C(C(C(=O)C5=C4C6=C(C3=C(C(=C2C(=O)C)OC)O)C(=O)CC(=C6C(=C5)OC)OC)O)OC)C1
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
