3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 64 0 1 0 0 0 0 0999 V2000
-1.3145 2.7327 -0.3646 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7197 0.4545 0.0291 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5521 -2.8889 1.5141 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0741 -0.1995 0.1745 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9432 2.7432 -0.1907 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2514 0.9255 1.8022 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6998 -0.7674 0.7194 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2345 -0.9536 0.2031 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6350 1.3741 -0.7027 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2109 1.8317 -0.4874 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3447 0.6150 0.3805 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0105 -2.4910 0.2569 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8260 -0.0357 0.8504 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3813 -1.9496 0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4862 1.4654 0.7887 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3957 -3.1171 0.1140 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8331 -0.9643 2.2506 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9373 -3.0109 -0.8445 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6370 2.1053 -1.6776 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0990 -4.5248 -0.7371 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4030 -2.6226 -2.2207 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3998 1.6087 -0.2314 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1059 0.5545 0.6462 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8207 1.2881 -0.5842 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0445 0.8717 -0.4729 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1983 -0.1303 -1.5784 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7053 2.0397 -0.3717 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6023 3.0456 0.7306 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2585 -0.6906 -0.8566 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9514 1.1342 -1.7092 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3350 1.2283 1.2925 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9733 -0.3235 1.8984 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5421 -1.7129 -1.0563 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3540 -2.2098 0.4348 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1686 1.6969 1.6381 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3364 2.1388 0.9195 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6387 -3.7114 1.0044 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5437 -3.7864 -0.7367 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8835 -0.8851 2.5559 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4801 -1.9389 2.5959 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2738 -0.2019 2.8026 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9392 -2.5827 -0.7228 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4185 2.8341 -1.4397 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1175 1.1884 -2.0308 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0532 2.5106 -2.5116 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4599 -2.5463 1.5740 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8320 -4.8741 -1.4739 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4745 -4.8270 0.2458 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1730 -5.0733 -0.9314 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5842 -1.5676 -2.4471 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6561 -2.8336 -2.3809 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9482 -3.1759 -2.9957 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3058 0.7830 0.2549 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8475 0.6613 -1.4790 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3611 2.2160 -0.7922 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0134 0.1448 -2.2560 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4273 -1.1198 -1.1696 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2812 -0.1995 -2.1716 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4156 2.2887 -1.1582 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1962 2.7400 1.5970 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5684 3.2445 1.0258 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0070 4.0014 0.3791 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 10 1 0 0 0 0
2 11 1 0 0 0 0
2 22 1 0 0 0 0
3 12 1 0 0 0 0
3 46 1 0 0 0 0
4 13 1 0 0 0 0
4 23 1 0 0 0 0
5 22 2 0 0 0 0
6 23 2 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 14 1 0 0 0 0
7 17 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
8 29 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 30 1 0 0 0 0
10 15 1 0 0 0 0
10 19 1 0 0 0 0
11 31 1 0 0 0 0
12 16 1 0 0 0 0
12 18 1 0 0 0 0
13 15 1 0 0 0 0
13 32 1 0 0 0 0
14 16 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 20 1 0 0 0 0
18 21 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
19 45 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
25 26 1 0 0 0 0
25 27 2 0 0 0 0
26 56 1 0 0 0 0
26 57 1 0 0 0 0
26 58 1 0 0 0 0
27 28 1 0 0 0 0
27 59 1 0 0 0 0
28 60 1 0 0 0 0
28 61 1 0 0 0 0
28 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1aR,2S,2aS,5R,5aS,6S,7aS)-2-acetyloxy-5-hydroxy-2a,7a-dimethyl-5-propan-2-yl-2,3,4,5a,6,7-hexahydro-1aH-azuleno[6,7-b]oxiren-6-yl] (Z)-2-methylbut-2-enoate
4.2 InChl
InChI=1S/C22H34O6/c1-8-13(4)19(24)27-15-11-21(7)18(28-21)17(26-14(5)23)20(6)9-10-22(25,12(2)3)16(15)20/h8,12,15-18,25H,9-11H2,1-7H3/b13-8-/t15-,16+,17+,18+,20-,21-,22+/m0/s1
4.3 InChlKey
WVPPLOSRTXOZAP-DFXOCPFWSA-N
4.4 Canonical SMILES
C/C=C(/C)\C(=O)O[C@H]1C[C@]2([C@H](O2)[C@H]([C@@]3([C@@H]1[C@@](CC3)(C(C)C)O)C)OC(=O)C)C
4.5 lsomeric SMILES
-
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
