3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
78 85 0 1 0 0 0 0 0999 V2000
-2.6072 2.4481 2.2722 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0348 -0.2269 2.8405 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5043 -1.7846 -1.0738 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1518 3.4672 -2.6300 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0756 2.1161 -1.9580 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3428 -1.2273 4.3825 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6033 -3.8151 -0.9972 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8629 2.6743 0.0285 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0913 0.6675 -1.0756 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1114 -1.8921 0.1053 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4654 2.1277 0.0730 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6462 2.9218 -0.9172 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8567 -0.9465 1.3515 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2954 -1.5832 -0.8249 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5297 1.5716 1.1347 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1692 2.8340 -0.5064 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8904 -1.9703 -2.2492 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9125 -1.8158 -0.9043 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3635 -0.4469 1.4549 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7086 3.6048 -0.0973 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1493 1.7149 0.5384 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8879 0.1667 1.6377 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0568 -2.6360 -1.5996 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1240 0.8600 0.7058 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5020 -2.4697 -2.1417 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4174 -2.2479 -0.2785 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5248 -1.6049 1.0802 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2710 -3.3381 0.6796 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3063 2.3952 -1.7139 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6789 4.1702 0.0811 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1369 1.1943 0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0760 1.9251 -1.2687 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2286 -2.0318 2.1311 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9158 -3.3653 -2.9439 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8830 -1.1490 3.2560 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3572 0.9778 0.5604 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1748 -3.1621 2.2690 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3493 -2.7503 -1.5438 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5619 0.3507 1.9053 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5279 1.3881 -0.2639 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9379 -2.3172 -2.8523 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9789 3.2047 -0.6947 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2190 1.4512 -0.2986 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8389 2.7781 -1.9722 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9916 -1.5944 2.2341 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7239 -0.6012 -0.7312 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0769 -1.2494 -3.0361 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7898 -0.7724 -1.2323 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4231 4.2863 0.6918 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6165 3.9039 -0.6099 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8943 -0.1362 1.3298 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9763 0.2171 2.7345 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0470 -2.3673 -1.9534 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9802 -3.6830 -1.3406 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4239 -3.3398 -0.1739 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2316 -3.4354 1.1993 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4828 -3.5888 1.3976 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2341 -4.1120 -0.0931 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7780 1.5624 -2.2519 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8780 4.9999 -0.6065 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1732 4.4118 1.0279 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3975 4.1539 0.2846 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8972 2.2031 2.8907 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0953 -3.7120 -2.7794 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4535 -3.7824 -3.7891 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3015 3.1178 -3.4161 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9825 -3.7042 3.2012 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2125 -2.8182 2.2888 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0680 -3.8880 1.4607 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9481 -0.6564 1.8565 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4866 0.8384 2.2704 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9126 0.7456 2.6771 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1504 -1.9467 -3.5139 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4106 -3.1759 -3.3374 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6892 -1.5436 -2.6822 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1325 4.2378 -0.3719 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7735 3.1998 -1.7694 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8819 2.6287 -0.4711 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 63 1 0 0 0 0
2 19 1 0 0 0 0
2 35 1 0 0 0 0
3 26 1 0 0 0 0
3 38 1 0 0 0 0
4 29 1 0 0 0 0
4 66 1 0 0 0 0
5 32 2 0 0 0 0
6 35 2 0 0 0 0
7 38 2 0 0 0 0
8 40 1 0 0 0 0
8 42 1 0 0 0 0
9 40 2 0 0 0 0
10 13 1 0 0 0 0
10 14 1 0 0 0 0
10 18 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 20 1 0 0 0 0
11 43 1 0 0 0 0
12 16 1 0 0 0 0
12 20 1 0 0 0 0
12 44 1 0 0 0 0
13 19 1 0 0 0 0
13 22 1 0 0 0 0
13 45 1 0 0 0 0
14 17 1 0 0 0 0
14 23 1 0 0 0 0
14 46 1 0 0 0 0
15 21 1 0 0 0 0
15 22 1 0 0 0 0
16 21 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
17 23 1 0 0 0 0
17 25 1 0 0 0 0
17 47 1 0 0 0 0
18 25 1 0 0 0 0
18 26 1 0 0 0 0
18 48 1 0 0 0 0
19 24 1 0 0 0 0
19 27 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 24 2 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
24 31 1 0 0 0 0
25 34 2 0 0 0 0
26 27 1 0 0 0 0
26 55 1 0 0 0 0
27 33 2 0 0 0 0
28 56 1 0 0 0 0
28 57 1 0 0 0 0
28 58 1 0 0 0 0
29 32 1 0 0 0 0
29 59 1 0 0 0 0
30 60 1 0 0 0 0
30 61 1 0 0 0 0
30 62 1 0 0 0 0
31 32 1 0 0 0 0
31 36 2 0 0 0 0
33 35 1 0 0 0 0
33 37 1 0 0 0 0
34 64 1 0 0 0 0
34 65 1 0 0 0 0
36 39 1 0 0 0 0
36 40 1 0 0 0 0
37 67 1 0 0 0 0
37 68 1 0 0 0 0
37 69 1 0 0 0 0
38 41 1 0 0 0 0
39 70 1 0 0 0 0
39 71 1 0 0 0 0
39 72 1 0 0 0 0
41 73 1 0 0 0 0
41 74 1 0 0 0 0
41 75 1 0 0 0 0
42 76 1 0 0 0 0
42 77 1 0 0 0 0
42 78 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (2Z)-2-[(2S,7R,8S,10S,12R,13S,14S,16S,17S,19R,20S,21R)-7-acetyloxy-16,21-dihydroxy-5,13,20-trimethyl-9-methylidene-4,22-dioxo-3-oxaoctacyclo[14.7.1.02,6.02,14.08,13.010,12.017,19.020,24]tetracosa-1(24),5-dien-23-ylidene]propanoate
4.2 InChl
InChI=1S/C33H36O9/c1-11-15-8-16(15)30(5)19-10-32(39)18-9-17(18)31(6)26(32)23(20(24(35)27(31)36)12(2)28(37)40-7)33(19)22(13(3)29(38)42-33)25(21(11)30)41-14(4)34/h15-19,21,25,27,36,39H,1,8-10H2,2-7H3/b20-12-/t15-,16-,17-,18+,19+,21-,25-,27+,30-,31+,32+,33-/m1/s1
4.3 InChlKey
FUWHPWXSVUDXDS-XMJAEXKHSA-N
4.4 Canonical SMILES
CC1=C2C(C3C(=C)C4CC4C3(C5C2(C6=C7C(C8CC8C7(C5)O)(C(C(=O)C6=C(C)C(=O)OC)O)C)OC1=O)C)OC(=O)C
4.5 lsomeric SMILES
CC1=C2[C@@H]([C@H]3C(=C)[C@H]4C[C@H]4[C@@]3([C@H]5[C@@]2(C\6=C7[C@]([C@@H]8C[C@@H]8[C@]7(C5)O)([C@H](C(=O)/C6=C(/C)\C(=O)OC)O)C)OC1=O)C)OC(=O)C
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
