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
3.9732 0.4398 -1.0170 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5465 -0.7808 0.7486 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7029 0.7178 -0.2674 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6371 -0.3079 2.7672 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8708 2.2469 -2.4692 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3596 -2.8237 -0.8435 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0345 -2.1409 2.5545 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5336 0.1608 1.0135 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7555 1.2862 1.0273 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1340 2.0196 -0.2347 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9914 0.4526 0.4738 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2672 2.7076 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3249 0.3252 1.6278 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0824 1.2789 -0.2568 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1733 2.9204 -0.9325 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2544 1.7086 0.6618 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6775 1.0049 1.8936 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6042 -0.6426 1.3880 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1832 2.2886 2.1296 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4076 2.1344 -1.3322 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0107 -1.0598 0.9422 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8637 3.1290 -1.3829 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1955 3.9959 0.8354 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2333 -0.8941 -0.5646 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9614 2.2013 0.5914 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7031 -1.1748 -0.9005 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3908 -1.8441 -1.3711 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8951 -1.9489 1.3551 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1037 -3.0353 0.3640 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1100 -3.8717 0.0090 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9645 0.2479 -0.0654 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4896 -3.5437 0.1471 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9350 -1.5812 -2.6005 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0134 -5.2378 -0.5700 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5635 -0.1468 -1.3762 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6516 -0.6709 -2.4457 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9002 -0.0233 -1.4717 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8421 0.4623 -0.4159 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0723 1.2153 -0.9604 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5549 -0.1460 -0.3420 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0579 -0.0433 2.5883 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4864 3.7704 -0.3226 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7567 3.3313 -1.8580 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1336 2.2842 0.9872 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3826 0.2475 2.2524 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5793 1.7291 2.7082 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9600 -1.5261 1.3179 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0518 1.9429 2.6928 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4067 2.4515 2.8803 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4431 3.2726 1.7369 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7491 -0.4618 1.4919 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1970 -2.0947 1.2602 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3363 3.9887 -1.8096 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8168 2.3144 -2.1135 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9154 3.4220 -1.2793 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9435 3.8102 1.8794 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4697 4.7085 0.4318 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1672 4.5055 0.8441 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3189 1.7091 1.4991 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4564 3.1230 0.8878 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8558 2.5014 0.0311 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0029 -1.0696 3.2486 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9052 -1.0359 -1.9697 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 -2.1922 -0.6222 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3594 -0.4705 -0.3754 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1819 -2.8234 -0.9468 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0284 -3.7169 0.5598 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6158 -4.0131 -0.8335 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2151 -2.7270 0.2130 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7443 -4.2809 0.9152 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3506 -2.3253 -3.1316 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1292 -0.6450 -3.1101 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7666 -5.3199 -1.3329 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1970 -5.9665 0.2186 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9640 -5.5111 -1.0391 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2192 -1.0876 -3.2844 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0161 0.1289 -2.8383 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0109 -1.4664 -2.0535 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3708 -0.3270 -2.4052 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0657 -0.3303 0.3041 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7881 0.7511 -0.8878 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4746 1.3549 0.0986 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 28 1 0 0 0 0
3 16 1 0 0 0 0
3 31 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 30 1 0 0 0 0
7 28 2 0 0 0 0
8 31 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 33 2 0 0 0 0
27 66 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
29 32 1 0 0 0 0
30 34 1 0 0 0 0
30 67 1 0 0 0 0
31 35 1 0 0 0 0
32 68 1 0 0 0 0
32 69 1 0 0 0 0
32 70 1 0 0 0 0
33 71 1 0 0 0 0
33 72 1 0 0 0 0
34 73 1 0 0 0 0
34 74 1 0 0 0 0
34 75 1 0 0 0 0
35 36 1 0 0 0 0
35 37 2 0 0 0 0
36 76 1 0 0 0 0
36 77 1 0 0 0 0
36 78 1 0 0 0 0
37 38 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-8-[(Z)-2-methylbut-2-enoyl]oxy-5-oxo-1,2,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-10-yl] (2S,3R)-2,3-dimethyloxirane-2-carboxylate
4.2 InChl
InChI=1S/C30H44O8/c1-11-16(3)24(33)35-21-14-22(36-25(34)29(9)17(4)37-29)28(8)19(26(21,5)6)13-20(32)30(10)23(28)18(31)15-27(7,12-2)38-30/h11-12,17-19,21-23,31H,2,13-15H2,1,3-10H3/b16-11-/t17-,18-,19-,21+,22-,23+,27-,28+,29+,30+/m1/s1
4.3 InChlKey
IJPRSBSOXVVXPV-GUFBZLMQSA-N
4.4 Canonical SMILES
C/C=C(/C)\C(=O)O[C@H]1C[C@H]([C@@]2([C@@H](C1(C)C)CC(=O)[C@]3([C@H]2[C@@H](C[C@@](O3)(C)C=C)O)C)C)OC(=O)[C@@]4([C@H](O4)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
