3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
71 72 0 1 0 0 0 0 0999 V2000
1.3885 2.9273 0.4911 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7263 -2.1516 0.2946 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5381 -0.7579 -1.5079 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8031 -0.8020 0.4077 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5272 -3.8313 1.6635 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0435 -2.7203 -0.3989 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7084 0.0001 -0.6233 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3202 1.5615 0.0483 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8500 0.6489 -0.1113 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8389 1.8239 -0.3079 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7796 0.0918 -0.1296 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9876 -0.0589 1.2538 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5988 1.1323 -0.2938 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0404 -1.1795 1.2938 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4723 -0.7158 1.1207 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2471 0.1698 -0.6006 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3052 2.3098 -0.8268 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3373 1.5369 -1.1846 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6123 -0.0352 -0.2731 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7015 1.9240 -1.6034 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1668 3.7547 -1.1589 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0820 0.3636 -0.0055 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3744 -1.0273 2.0677 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2543 1.3963 1.0770 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0254 -3.4421 0.6177 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7774 -2.0964 -1.4173 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8750 2.5899 1.0048 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6443 -4.3442 -0.5170 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1110 -0.8477 0.0261 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6660 -2.7172 -2.7769 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5140 3.0347 -0.2849 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0115 3.5773 2.1289 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7347 -2.1155 0.5260 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5103 1.8926 1.0802 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0441 -0.0823 -0.9063 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7968 2.1458 -1.3535 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2390 -0.3673 -0.9700 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0648 -0.5059 1.6178 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2387 0.6803 2.0255 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8266 1.8121 0.5346 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9212 -1.6326 2.2887 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4487 -0.5958 -1.3572 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9943 0.0743 0.1897 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1794 1.8729 -1.7733 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3679 -0.7271 0.5301 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2445 1.3905 -2.4442 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2425 2.9143 -1.5278 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7486 2.1080 -1.8658 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4834 2.6900 1.4282 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2920 3.9279 -1.7923 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0443 4.1319 -1.6947 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0569 4.3451 -0.2438 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4794 0.6884 -0.9696 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0937 -1.6056 2.9426 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4090 -0.7138 2.0237 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8215 1.1209 2.0388 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5610 -4.3246 -0.6575 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1568 -4.0298 -1.4298 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9501 -5.3682 -0.2844 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4059 -2.2746 -3.4483 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6552 -2.5738 -3.1672 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8612 -3.7908 -2.7019 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1781 2.5122 -1.1800 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2869 4.0927 -0.4622 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6023 2.9352 -0.2148 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0678 3.7755 2.3368 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5200 4.5211 1.8721 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5537 3.2016 3.0499 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2220 -2.9770 0.0908 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6849 -2.1479 1.6173 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7856 -2.1461 0.2244 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 49 1 0 0 0 0
2 14 1 0 0 0 0
2 25 1 0 0 0 0
3 19 1 0 0 0 0
3 26 1 0 0 0 0
4 22 1 0 0 0 0
4 29 1 0 0 0 0
5 25 2 0 0 0 0
6 26 2 0 0 0 0
7 29 2 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 17 1 0 0 0 0
8 34 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
9 35 1 0 0 0 0
10 36 1 0 0 0 0
11 15 1 0 0 0 0
11 16 1 0 0 0 0
11 37 1 0 0 0 0
12 14 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 19 1 0 0 0 0
13 20 1 0 0 0 0
13 40 1 0 0 0 0
14 15 1 0 0 0 0
14 41 1 0 0 0 0
15 23 2 0 0 0 0
16 18 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 18 2 0 0 0 0
17 21 1 0 0 0 0
18 44 1 0 0 0 0
19 22 1 0 0 0 0
19 45 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 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
22 53 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
24 27 2 0 0 0 0
24 56 1 0 0 0 0
25 28 1 0 0 0 0
26 30 1 0 0 0 0
27 31 1 0 0 0 0
27 32 1 0 0 0 0
28 57 1 0 0 0 0
28 58 1 0 0 0 0
28 59 1 0 0 0 0
29 33 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 63 1 0 0 0 0
31 64 1 0 0 0 0
31 65 1 0 0 0 0
32 66 1 0 0 0 0
32 67 1 0 0 0 0
32 68 1 0 0 0 0
33 69 1 0 0 0 0
33 70 1 0 0 0 0
33 71 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3aR,5R,7S,8R,8aS)-7-[(2R,3S,4S)-3,4-diacetyloxy-6-methylhept-5-en-2-yl]-8-hydroxy-1-methyl-4-methylidene-3a,5,6,7,8,8a-hexahydro-3H-azulen-5-yl] acetate
4.2 InChl
InChI=1S/C26H38O7/c1-13(2)11-23(32-18(7)28)26(33-19(8)29)16(5)21-12-22(31-17(6)27)15(4)20-10-9-14(3)24(20)25(21)30/h9,11,16,20-26,30H,4,10,12H2,1-3,5-8H3/t16-,20+,21+,22-,23+,24-,25-,26+/m1/s1
4.3 InChlKey
BKTHKTZUHUSHHA-VRMHPANESA-N
4.4 Canonical SMILES
CC1=CC[C@@H]2[C@@H]1[C@@H]([C@@H](C[C@H](C2=C)OC(=O)C)[C@@H](C)[C@@H]([C@H](C=C(C)C)OC(=O)C)OC(=O)C)O
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
