3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 59 0 1 0 0 0 0 0999 V2000
-0.4230 1.9313 -2.2458 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6529 0.1013 0.0284 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8407 -1.7543 -0.9132 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0293 3.6214 -2.7849 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0911 0.4275 4.4372 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1581 -0.1429 1.7535 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1778 -3.3573 -0.9550 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7705 -2.5193 -0.3358 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1002 1.8123 0.1324 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7449 0.7716 0.9088 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8701 1.2347 -1.0612 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0663 -0.3309 1.6227 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7131 2.8851 -0.5137 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3567 1.4563 -0.9318 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2191 0.1481 2.4722 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2913 0.5625 -0.5490 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4957 2.8928 -1.9676 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9801 -0.8741 -0.1794 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0925 -1.2000 1.3210 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5034 -0.2259 2.3067 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5287 3.7655 0.0735 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8479 1.0731 3.6047 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7332 0.9912 -0.4398 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8263 -0.3029 0.5876 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6650 -0.9762 -0.4501 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3030 -2.9649 -1.2327 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4906 -0.5633 -1.8816 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4982 -1.9334 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3098 -3.7734 -1.9936 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4507 -2.7558 -0.8122 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7898 2.2968 0.8355 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3111 1.3277 1.6686 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6264 0.1861 -1.2412 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6133 -0.9070 2.2654 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3897 -1.0735 0.8883 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6840 2.4727 -1.1502 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9584 -1.0898 -0.4898 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6681 -2.1940 1.5146 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1567 -1.3193 1.5702 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2389 0.1840 2.9989 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6710 3.7582 1.1490 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0704 4.5141 -0.4946 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7157 1.3436 4.2157 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4096 2.0004 3.2236 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1035 0.8379 0.5787 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8725 2.0503 -0.6820 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3578 0.4133 -1.1283 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3253 1.0507 5.1459 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5703 -0.9910 -2.2925 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4266 0.5281 -1.9565 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3222 -0.8667 -2.5213 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5165 -2.1625 1.0638 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1953 -3.9399 -1.3751 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5773 -3.2567 -2.9188 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8762 -4.7443 -2.2498 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4256 -2.5366 -1.8809 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2200 -3.8173 -0.6755 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3657 -3.0921 -0.8490 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 17 1 0 0 0 0
2 10 1 0 0 0 0
2 24 1 0 0 0 0
3 18 1 0 0 0 0
3 26 1 0 0 0 0
4 17 2 0 0 0 0
5 22 1 0 0 0 0
5 48 1 0 0 0 0
6 24 2 0 0 0 0
7 26 2 0 0 0 0
8 30 1 0 0 0 0
8 58 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
9 31 1 0 0 0 0
10 12 1 0 0 0 0
10 32 1 0 0 0 0
11 14 1 0 0 0 0
11 33 1 0 0 0 0
12 15 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 17 1 0 0 0 0
13 21 2 0 0 0 0
14 16 2 0 0 0 0
14 36 1 0 0 0 0
15 20 2 0 0 0 0
15 22 1 0 0 0 0
16 18 1 0 0 0 0
16 23 1 0 0 0 0
18 19 1 0 0 0 0
18 37 1 0 0 0 0
19 20 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
20 40 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
24 25 1 0 0 0 0
25 27 1 0 0 0 0
25 28 2 0 0 0 0
26 29 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
28 30 1 0 0 0 0
28 52 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
29 55 1 0 0 0 0
30 56 1 0 0 0 0
30 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3aR,4R,6E,9R,10Z,11aR)-9-acetyloxy-6-(hydroxymethyl)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-hydroxy-2-methylbut-2-enoate
4.2 InChl
InChI=1S/C22H28O8/c1-12(7-8-23)21(26)29-19-10-16(11-24)5-6-17(28-15(4)25)13(2)9-18-20(19)14(3)22(27)30-18/h5,7,9,17-20,23-24H,3,6,8,10-11H2,1-2,4H3/b12-7+,13-9-,16-5+/t17-,18-,19-,20+/m1/s1
4.3 InChlKey
INXZZSZBRLXKNT-HXFHGLJUSA-N
4.4 Canonical SMILES
CC1=CC2C(C(CC(=CCC1OC(=O)C)CO)OC(=O)C(=CCO)C)C(=C)C(=O)O2
4.5 lsomeric SMILES
C/C/1=C/[C@@H]2[C@@H]([C@@H](C/C(=C\C[C@H]1OC(=O)C)/CO)OC(=O)/C(=C/CO)/C)C(=C)C(=O)O2
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
