3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 65 0 1 0 0 0 0 0999 V2000
-1.0778 -0.2518 2.3913 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7070 1.2548 2.4560 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0525 2.2473 -0.0394 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7489 0.3670 -1.1673 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8761 -2.9761 -0.4802 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5612 3.4689 1.8541 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8945 1.1714 -1.4615 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7542 -0.6654 0.8648 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2035 -1.4767 -0.1010 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6773 -0.9468 0.1002 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0796 0.4242 1.6019 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6542 0.5533 -0.3634 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4358 -1.6249 1.8787 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8347 1.3792 0.6567 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0239 -0.1494 0.1210 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3173 -2.4592 0.9529 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0145 -3.0057 0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9903 -1.0245 1.6070 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4549 -3.4376 0.1443 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0454 1.1556 -0.7609 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8949 -1.3826 0.0589 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6993 -1.7751 -0.6885 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7070 0.2010 -1.7324 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5388 -1.1243 -1.7196 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0328 1.3971 0.3942 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8201 2.5067 -1.4773 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0325 -1.5038 -0.6360 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8443 3.0398 0.7438 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8371 0.7477 -1.9083 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1385 3.3183 0.0413 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5539 0.5715 -3.3693 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0609 -1.2694 -1.1464 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0830 0.5686 -1.3071 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7302 -2.2317 2.4559 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0663 -1.0948 2.6026 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5042 2.0065 1.2549 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5320 0.5984 0.7382 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1010 -2.9894 1.5042 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4583 -3.5218 -0.8214 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5449 -3.3779 0.9214 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9988 -0.6823 1.8433 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9485 -2.0544 1.9772 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4823 -4.4230 0.6267 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8700 -3.5838 -0.8608 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3706 0.7142 2.9091 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3942 0.6174 -2.4660 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0738 -1.7621 -2.4141 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6033 2.0049 1.1945 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9233 1.9315 0.0380 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4002 0.4648 0.8315 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1349 2.4029 -2.3269 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7599 2.9169 -1.8669 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4009 3.2550 -0.7961 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5533 -0.8062 -1.2592 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5572 -2.4563 -0.5653 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0347 3.1824 -1.0370 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9365 2.6996 0.4487 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3925 4.3716 0.1986 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7169 1.2102 -3.6622 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3296 -0.4773 -3.5788 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4356 0.8618 -3.9476 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 11 1 0 0 0 0
2 45 1 0 0 0 0
3 14 1 0 0 0 0
3 28 1 0 0 0 0
4 15 1 0 0 0 0
4 29 1 0 0 0 0
5 22 2 0 0 0 0
6 28 2 0 0 0 0
7 29 2 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
8 15 1 0 0 0 0
9 10 1 0 0 0 0
9 17 1 0 0 0 0
9 32 1 0 0 0 0
10 12 1 0 0 0 0
10 18 1 0 0 0 0
10 22 1 0 0 0 0
11 14 1 0 0 0 0
12 14 1 0 0 0 0
12 20 1 0 0 0 0
12 33 1 0 0 0 0
13 16 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
15 21 1 0 0 0 0
15 37 1 0 0 0 0
16 19 1 0 0 0 0
16 21 1 0 0 0 0
16 38 1 0 0 0 0
17 19 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 23 1 0 0 0 0
20 25 1 0 0 0 0
20 26 1 0 0 0 0
21 27 2 0 0 0 0
22 24 1 0 0 0 0
23 24 2 0 0 0 0
23 46 1 0 0 0 0
24 47 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
26 53 1 0 0 0 0
27 54 1 0 0 0 0
27 55 1 0 0 0 0
28 30 1 0 0 0 0
29 31 1 0 0 0 0
30 56 1 0 0 0 0
30 57 1 0 0 0 0
30 58 1 0 0 0 0
31 59 1 0 0 0 0
31 60 1 0 0 0 0
31 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,2S,5R,7R,8S,9S,10S,11R)-7-acetyloxy-9-hydroxy-12,12-dimethyl-6-methylidene-15-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-13-en-10-yl] acetate
4.2 InChl
InChI=1S/C24H30O7/c1-12-15-6-7-16-22-11-29-24(28,23(16,10-15)19(12)30-13(2)25)20(31-14(3)26)18(22)21(4,5)9-8-17(22)27/h8-9,15-16,18-20,28H,1,6-7,10-11H2,2-5H3/t15-,16+,18-,19-,20+,22-,23+,24-/m1/s1
4.3 InChlKey
VIZWMBLJPXPZSQ-CMJIRCKQSA-N
4.4 Canonical SMILES
CC(=O)OC1C2C(C=CC(=O)C23COC1(C45C3CCC(C4)C(=C)C5OC(=O)C)O)(C)C
4.5 lsomeric SMILES
CC(=O)O[C@H]1[C@H]2[C@@]3(CO[C@]1([C@]45[C@H]3CC[C@H](C4)C(=C)[C@H]5OC(=O)C)O)C(=O)C=CC2(C)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
