3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
82 85 0 1 0 0 0 0 0999 V2000
4.1065 -0.4407 -0.9840 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6463 -0.5281 0.5772 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2818 1.5624 -0.3628 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4590 -1.0715 2.6974 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5868 1.6948 -2.3104 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6034 -0.6597 -1.4382 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3219 1.9079 0.6704 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5529 -1.8300 2.2532 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1446 1.0889 1.0498 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7949 2.0503 -0.1627 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1373 -0.0037 0.4587 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3816 3.0710 0.0834 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1769 0.4123 1.5470 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4388 0.5498 -0.1787 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0650 2.6870 -0.7627 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6265 2.3277 0.6528 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3105 1.4089 1.8366 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3975 -1.2856 1.2953 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7755 1.8584 2.2383 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0622 1.6295 -1.1967 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6604 -2.0316 0.8488 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7854 3.7338 -1.2621 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0067 4.2289 1.0330 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9835 -1.8243 -0.6345 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4940 1.1398 0.7600 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3389 -2.4640 -0.9592 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9543 -2.4535 -1.5332 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6298 1.4385 -0.2215 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2187 0.6304 -1.3197 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3189 -1.6014 1.0782 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9576 -0.6423 -0.9789 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6378 -1.9909 -2.7473 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4804 1.2935 -2.6297 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7001 -2.4588 -0.0691 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1431 -1.1354 0.4123 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3657 -3.6247 0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7628 -4.5106 -1.1295 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7662 -4.1570 1.3704 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4137 1.3849 -0.9551 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5929 -0.4034 -0.4121 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0526 -0.1129 2.4832 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5661 3.3761 -0.0796 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8127 3.2595 -1.6612 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3218 3.1016 1.0079 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2140 0.8487 2.1061 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0617 2.0179 2.7110 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5454 -1.9578 1.1391 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4956 1.2530 2.7915 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0384 2.1701 2.9817 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3045 2.7619 1.9318 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5069 -1.6940 1.4609 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5519 -3.0986 1.0869 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0281 4.4438 -1.6105 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9337 2.9897 -2.0524 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7213 4.2954 -1.1564 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1407 3.9084 2.0642 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8998 4.7468 0.7048 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8066 4.9795 1.0601 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6685 0.5063 1.6332 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2399 2.1396 1.1180 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4593 1.2280 0.2458 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5883 -1.9357 3.1240 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3428 -3.5410 -0.7570 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6163 -2.3084 -2.0090 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1356 -2.0008 -0.3648 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4733 -3.3677 -1.1929 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7296 -0.9944 -1.6506 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8999 -2.5107 -3.3496 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0962 -1.1076 -3.1759 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8546 0.5888 -3.3801 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5632 1.7445 -3.0226 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2266 2.0854 -2.5104 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3969 -2.1069 -1.0525 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2852 -0.9238 1.0569 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3012 -2.2183 0.4065 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0270 -0.6695 0.8586 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8505 -4.6299 -1.1614 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4448 -4.0863 -2.0875 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3005 -5.4978 -1.0301 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2989 -5.1102 1.2730 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8890 -4.3551 1.9949 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4500 -3.4733 1.8833 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 24 1 0 0 0 0
2 13 1 0 0 0 0
2 30 1 0 0 0 0
3 16 1 0 0 0 0
3 28 1 0 0 0 0
4 18 1 0 0 0 0
4 62 1 0 0 0 0
5 20 2 0 0 0 0
6 29 1 0 0 0 0
6 31 1 0 0 0 0
7 28 2 0 0 0 0
8 30 2 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 19 1 0 0 0 0
10 12 1 0 0 0 0
10 15 1 0 0 0 0
10 39 1 0 0 0 0
11 14 1 0 0 0 0
11 18 1 0 0 0 0
11 40 1 0 0 0 0
12 16 1 0 0 0 0
12 22 1 0 0 0 0
12 23 1 0 0 0 0
13 17 1 0 0 0 0
13 41 1 0 0 0 0
14 20 1 0 0 0 0
14 25 1 0 0 0 0
15 20 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 17 1 0 0 0 0
16 44 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 21 1 0 0 0 0
18 47 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
21 24 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
24 26 1 0 0 0 0
24 27 1 0 0 0 0
25 59 1 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
26 63 1 0 0 0 0
26 64 1 0 0 0 0
26 65 1 0 0 0 0
27 32 2 0 0 0 0
27 66 1 0 0 0 0
28 29 1 0 0 0 0
29 31 1 0 0 0 0
29 33 1 0 0 0 0
30 34 1 0 0 0 0
31 35 1 0 0 0 0
31 67 1 0 0 0 0
32 68 1 0 0 0 0
32 69 1 0 0 0 0
33 70 1 0 0 0 0
33 71 1 0 0 0 0
33 72 1 0 0 0 0
34 36 2 0 0 0 0
34 73 1 0 0 0 0
35 74 1 0 0 0 0
35 75 1 0 0 0 0
35 76 1 0 0 0 0
36 37 1 0 0 0 0
36 38 1 0 0 0 0
37 77 1 0 0 0 0
37 78 1 0 0 0 0
37 79 1 0 0 0 0
38 80 1 0 0 0 0
38 81 1 0 0 0 0
38 82 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,3S,4aR,6aR,8S,10R,10aR,10bR)-3-ethenyl-1-hydroxy-3,4a,7,7,10a-pentamethyl-10-(3-methylbut-2-enoyloxy)-5-oxo-1,2,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-8-yl] (2S,3S)-2,3-dimethyloxirane-2-carboxylate
4.2 InChl
InChI=1S/C30H44O8/c1-11-27(7)15-18(31)24-28(8)19(13-20(32)30(24,10)38-27)26(5,6)21(36-25(34)29(9)17(4)37-29)14-22(28)35-23(33)12-16(2)3/h11-12,17-19,21-22,24,31H,1,13-15H2,2-10H3/t17-,18+,19+,21-,22+,24-,27+,28-,29-,30-/m0/s1
4.3 InChlKey
LMPUAYZQZVTUJJ-GTXYVXHQSA-N
4.4 Canonical SMILES
C[C@H]1[C@@](O1)(C)C(=O)O[C@H]2C[C@H]([C@@]3([C@@H](C2(C)C)CC(=O)[C@]4([C@H]3[C@@H](C[C@@](O4)(C)C=C)O)C)C)OC(=O)C=C(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
