3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
80 87 0 1 0 0 0 0 0999 V2000
2.4818 -2.1575 0.9132 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5663 0.1294 -1.7615 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3388 3.9501 0.7760 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2815 2.5296 -1.4990 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0037 -3.3259 -0.3477 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2515 -4.4959 -2.5879 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2341 3.2648 -1.6349 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3936 2.1825 -2.8064 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1047 2.0351 -3.2195 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2683 -2.2469 0.8409 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5504 -1.9085 1.6170 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4904 -1.1840 0.6743 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3407 -1.1881 -0.3065 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1297 -2.1240 1.5830 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9143 -2.4784 1.2948 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8308 -1.1134 -0.6889 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2390 -1.4427 0.6617 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5615 2.1950 3.3552 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7952 0.7692 3.8431 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4478 2.1322 2.1888 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1180 -1.5301 3.0079 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5788 0.0788 0.9686 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0636 -0.0504 2.9799 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7499 0.6508 2.0678 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3286 -1.4324 -1.4181 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2059 1.7911 4.7669 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9880 -1.7760 -0.7835 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3660 -3.7063 0.3061 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1850 0.1580 -1.4462 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2149 2.5376 0.8569 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6182 1.0305 -0.2160 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6882 2.9745 2.5214 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9755 -2.5015 -1.3104 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5441 2.0669 -0.3887 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9524 -2.7186 -0.2366 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6443 1.0812 -1.0797 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1381 -3.0804 -2.6633 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7848 0.1124 -1.0264 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0471 1.2118 -2.4491 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6136 2.1522 -2.1137 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5133 1.0447 -2.7109 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2799 4.3828 -2.5282 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4218 -1.4669 2.5905 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9254 -0.2584 1.0265 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1107 -0.2118 0.1383 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4689 -3.1574 1.7599 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6662 -2.4354 2.0754 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0155 -3.3465 0.6588 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1367 -1.9812 -1.2858 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4062 2.8528 3.2077 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8178 0.4486 3.9894 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0457 -1.8198 3.5207 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6852 -1.9617 3.6125 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5856 0.1072 1.4129 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2273 -0.5355 -2.0381 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6683 -2.2450 -2.0699 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8360 2.1653 5.5662 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8353 1.6960 5.0489 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5633 -4.3996 1.1324 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4430 -4.0379 -0.1797 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1647 -3.8377 -0.4294 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6051 0.2137 -2.3747 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9688 1.0460 -0.8398 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2252 2.1128 0.7933 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4063 3.9983 2.7921 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3856 3.0327 1.6794 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2436 2.5587 3.3695 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0479 -2.6945 -3.1336 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2998 -2.8385 -3.3235 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8847 4.1528 -0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9557 -0.3676 -0.0666 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7106 0.6746 -1.2091 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7225 -0.6116 -1.8396 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -4.8365 -2.1961 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6814 0.1519 -3.3183 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8857 1.9149 -3.2590 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0525 0.9729 -1.7630 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8306 4.1196 -3.4362 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2658 4.7133 -2.7722 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8034 5.1992 -2.0239 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 35 1 0 0 0 0
2 29 1 0 0 0 0
2 39 1 0 0 0 0
3 30 1 0 0 0 0
3 70 1 0 0 0 0
4 34 2 0 0 0 0
5 35 2 0 0 0 0
6 37 1 0 0 0 0
6 74 1 0 0 0 0
7 40 1 0 0 0 0
7 42 1 0 0 0 0
8 39 2 0 0 0 0
9 40 2 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 14 1 0 0 0 0
10 28 1 0 0 0 0
11 12 1 0 0 0 0
11 15 1 0 0 0 0
11 43 1 0 0 0 0
12 15 1 0 0 0 0
12 16 1 0 0 0 0
12 44 1 0 0 0 0
13 16 1 0 0 0 0
13 25 1 0 0 0 0
13 45 1 0 0 0 0
14 17 1 0 0 0 0
14 21 1 0 0 0 0
14 46 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
16 29 1 0 0 0 0
16 49 1 0 0 0 0
17 22 1 0 0 0 0
17 27 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
18 26 1 0 0 0 0
18 50 1 0 0 0 0
19 23 1 0 0 0 0
19 26 1 0 0 0 0
19 51 1 0 0 0 0
20 24 1 0 0 0 0
20 30 1 0 0 0 0
20 32 1 0 0 0 0
21 23 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
22 24 1 0 0 0 0
22 31 1 0 0 0 0
22 54 1 0 0 0 0
23 24 2 0 0 0 0
25 27 1 0 0 0 0
25 55 1 0 0 0 0
25 56 1 0 0 0 0
26 57 1 0 0 0 0
26 58 1 0 0 0 0
27 33 2 0 0 0 0
28 59 1 0 0 0 0
28 60 1 0 0 0 0
28 61 1 0 0 0 0
29 62 1 0 0 0 0
29 63 1 0 0 0 0
30 34 1 0 0 0 0
30 64 1 0 0 0 0
31 34 1 0 0 0 0
31 36 2 0 0 0 0
32 65 1 0 0 0 0
32 66 1 0 0 0 0
32 67 1 0 0 0 0
33 35 1 0 0 0 0
33 37 1 0 0 0 0
36 38 1 0 0 0 0
36 40 1 0 0 0 0
37 68 1 0 0 0 0
37 69 1 0 0 0 0
38 71 1 0 0 0 0
38 72 1 0 0 0 0
38 73 1 0 0 0 0
39 41 1 0 0 0 0
41 75 1 0 0 0 0
41 76 1 0 0 0 0
41 77 1 0 0 0 0
42 78 1 0 0 0 0
42 79 1 0 0 0 0
42 80 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (2Z)-2-[(1R,2S,8S,9R,10S,12R,13S,14S,17S,19R,20S,21R)-9-(acetyloxymethyl)-21-hydroxy-5-(hydroxymethyl)-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-23-ylidene]propanoate
4.2 InChl
InChI=1S/C33H38O9/c1-12(29(38)40-5)24-26-25-16(14-6-20(14)32(25,4)28(37)27(24)36)8-23-31(3)19-7-15(19)18(11-41-13(2)35)21(31)9-22-17(10-34)30(39)42-33(22,23)26/h14-15,18-21,23,26,28,34,37H,6-11H2,1-5H3/b24-12-/t14-,15-,18-,19-,20-,21+,23+,26+,28+,31+,32+,33+/m1/s1
4.3 InChlKey
UEHIWILSQZCXQY-LWKKLXHHSA-N
4.4 Canonical SMILES
CC(=C1C2C3=C(CC4C25C(=C(C(=O)O5)CO)CC6C4(C7CC7C6COC(=O)C)C)C8CC8C3(C(C1=O)O)C)C(=O)OC
4.5 lsomeric SMILES
C/C(=C/1\[C@H]2C3=C(C[C@@H]4[C@@]25C(=C(C(=O)O5)CO)C[C@@H]6[C@@]4([C@@H]7C[C@@H]7[C@H]6COC(=O)C)C)[C@H]8C[C@H]8[C@@]3([C@H](C1=O)O)C)/C(=O)OC
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
