3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
93100 0 1 0 0 0 0 0999 V2000
1.2276 -2.3979 1.9980 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9694 -0.4131 -3.9267 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1639 1.8352 -2.6986 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2502 1.2573 0.6079 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6969 2.2802 0.4998 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2608 -2.0412 3.0030 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9562 -0.9325 0.6907 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3644 2.8528 3.4698 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7818 3.4004 -3.1823 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1611 3.4084 1.8380 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3994 0.8581 0.4717 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3121 -2.4259 -1.6442 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7423 -2.8712 -2.6675 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0571 -1.6982 -3.5773 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1051 -0.8736 -1.6752 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1791 -2.9406 -0.1438 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2141 -0.5112 -3.1446 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4904 -2.9619 -4.1542 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4702 -1.7855 0.9159 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3790 -1.8623 0.4487 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6032 -3.0929 -0.0089 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0862 -3.7490 0.2155 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7955 -1.1396 1.6266 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2065 -0.1147 -0.9429 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3948 -0.9412 1.2011 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2405 -2.8618 0.4852 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0869 -1.7054 1.1436 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4740 -0.8139 0.3595 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7224 -2.8705 -2.1302 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7509 -3.2405 0.9434 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9647 0.8124 -3.2615 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1574 0.3691 0.4266 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8659 0.3780 1.6691 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6051 -0.8007 1.0663 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8912 -0.7064 2.6360 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8815 1.1108 0.8392 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4382 -1.7876 2.1398 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1348 1.1207 2.5149 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8618 -0.0426 0.8706 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9133 0.5250 3.4029 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6907 3.0976 -2.7207 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4034 2.5850 2.5441 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2675 4.0627 -2.1007 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1759 -0.3446 0.4999 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7335 3.7532 -2.1689 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2838 5.1315 -1.4967 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7264 4.2313 3.6073 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2277 -1.3979 0.3255 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4312 6.2553 -0.8158 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5899 -3.4115 -2.2815 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1011 -1.4717 -3.7508 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8330 -0.6794 -1.1400 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9790 -3.6865 -0.0093 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5160 -2.9535 -4.5471 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1606 -3.5895 -4.7324 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0481 -1.3676 -0.2410 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7213 -3.4090 -1.0365 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8900 -4.3263 1.1298 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3105 -4.4995 -0.5481 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7873 -1.4706 2.6765 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8923 0.9096 -0.7275 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1159 -0.0657 -1.5507 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7393 -3.9554 -2.2912 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5078 -2.6404 -1.4036 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0279 -2.4037 -3.0683 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6660 -3.6778 0.5598 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5410 -3.5141 1.9699 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9268 0.7654 -2.7380 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1535 1.0450 -4.3170 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0732 0.1621 -0.6479 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7062 -0.2653 -4.8511 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9215 -0.3326 2.6385 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2724 0.0194 3.1735 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8832 -1.6316 3.2231 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0464 0.5818 1.7530 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7873 0.6175 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1262 2.0037 -0.0031 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9146 0.7626 3.0431 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8364 1.0136 4.3839 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7987 -0.5313 3.6297 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0091 3.0324 -1.3931 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9912 3.3270 -3.1447 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3581 4.6420 -2.0488 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3673 5.2407 -1.4940 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5031 4.3038 4.3732 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1269 4.6130 2.6632 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8609 4.8195 3.9267 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2808 -2.0202 1.2223 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1995 -0.9191 0.1752 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9997 -2.0068 -0.5530 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0330 6.3793 0.1965 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2638 7.1876 -1.3637 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5079 6.0982 -0.7255 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 37 1 0 0 0 0
2 17 1 0 0 0 0
2 71 1 0 0 0 0
3 31 1 0 0 0 0
3 41 1 0 0 0 0
4 32 1 0 0 0 0
4 77 1 0 0 0 0
5 36 2 0 0 0 0
6 37 2 0 0 0 0
7 39 1 0 0 0 0
7 44 1 0 0 0 0
8 42 1 0 0 0 0
8 47 1 0 0 0 0
9 41 2 0 0 0 0
10 42 2 0 0 0 0
11 44 2 0 0 0 0
12 13 1 0 0 0 0
12 15 1 0 0 0 0
12 16 1 0 0 0 0
12 29 1 0 0 0 0
13 14 1 0 0 0 0
13 18 1 0 0 0 0
13 50 1 0 0 0 0
14 17 1 0 0 0 0
14 18 1 0 0 0 0
14 51 1 0 0 0 0
15 17 1 0 0 0 0
15 24 1 0 0 0 0
15 52 1 0 0 0 0
16 19 1 0 0 0 0
16 22 1 0 0 0 0
16 53 1 0 0 0 0
17 31 1 0 0 0 0
18 54 1 0 0 0 0
18 55 1 0 0 0 0
19 23 1 0 0 0 0
19 28 1 0 0 0 0
20 21 1 0 0 0 0
20 25 1 0 0 0 0
20 30 1 0 0 0 0
20 56 1 0 0 0 0
21 26 1 0 0 0 0
21 30 1 0 0 0 0
21 57 1 0 0 0 0
22 26 1 0 0 0 0
22 58 1 0 0 0 0
22 59 1 0 0 0 0
23 27 1 0 0 0 0
23 33 1 0 0 0 0
23 60 1 0 0 0 0
24 28 1 0 0 0 0
24 61 1 0 0 0 0
24 62 1 0 0 0 0
25 27 1 0 0 0 0
25 32 1 0 0 0 0
25 35 1 0 0 0 0
26 27 2 0 0 0 0
28 34 2 0 0 0 0
29 63 1 0 0 0 0
29 64 1 0 0 0 0
29 65 1 0 0 0 0
30 66 1 0 0 0 0
30 67 1 0 0 0 0
31 68 1 0 0 0 0
31 69 1 0 0 0 0
32 36 1 0 0 0 0
32 70 1 0 0 0 0
33 36 1 0 0 0 0
33 38 2 0 0 0 0
34 37 1 0 0 0 0
34 39 1 0 0 0 0
35 72 1 0 0 0 0
35 73 1 0 0 0 0
35 74 1 0 0 0 0
38 40 1 0 0 0 0
38 42 1 0 0 0 0
39 75 1 0 0 0 0
39 76 1 0 0 0 0
40 78 1 0 0 0 0
40 79 1 0 0 0 0
40 80 1 0 0 0 0
41 43 1 0 0 0 0
43 45 1 0 0 0 0
43 46 2 0 0 0 0
44 48 1 0 0 0 0
45 81 1 0 0 0 0
45 82 1 0 0 0 0
45 83 1 0 0 0 0
46 49 1 0 0 0 0
46 84 1 0 0 0 0
47 85 1 0 0 0 0
47 86 1 0 0 0 0
47 87 1 0 0 0 0
48 88 1 0 0 0 0
48 89 1 0 0 0 0
48 90 1 0 0 0 0
49 91 1 0 0 0 0
49 92 1 0 0 0 0
49 93 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,2S,8R,9S,10S,12R,13S,14S,17S,19R,20S,21R,23Z)-5-(acetyloxymethyl)-9,21-dihydroxy-23-(1-methoxy-1-oxopropan-2-ylidene)-13,20-dimethyl-4,22-dioxo-3-oxaoctacyclo[14.7.1.02,6.02,14.08,13.010,12.017,19.020,24]tetracosa-5,16(24)-dien-9-yl]methyl (E)-2-methylbut-2-enoate
4.2 InChl
InChI=1S/C38H44O11/c1-8-15(2)32(42)48-14-37(45)24-11-23(24)35(5)25(37)12-22-20(13-47-17(4)39)34(44)49-38(22)26(35)10-19-18-9-21(18)36(6)28(19)29(38)27(30(40)31(36)41)16(3)33(43)46-7/h8,18,21,23-26,29,31,41,45H,9-14H2,1-7H3/b15-8+,27-16-/t18-,21-,23-,24+,25-,26+,29+,31+,35+,36+,37+,38+/m1/s1
4.3 InChlKey
WZKZSZYDBUUHLB-IBBKUXAASA-N
4.4 Canonical SMILES
CC=C(C)C(=O)OCC1(C2CC2C3(C1CC4=C(C(=O)OC45C3CC6=C7C5C(=C(C)C(=O)OC)C(=O)C(C7(C8C6C8)C)O)COC(=O)C)C)O
4.5 lsomeric SMILES
C/C=C(\C)/C(=O)OC[C@@]1([C@H]2C[C@H]2[C@]3([C@H]1CC4=C(C(=O)O[C@]45[C@H]3CC6=C7[C@@H]5/C(=C(\C)/C(=O)OC)/C(=O)[C@@H]([C@]7([C@H]8[C@@H]6C8)C)O)COC(=O)C)C)O
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
