3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
99101 0 1 0 0 0 0 0999 V2000
-9.3001 0.2406 1.3908 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.2401 -3.5676 1.4224 O 0 0 0 0 0 0 0 0 0 0 0 0
15.1350 -0.9691 0.1070 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.7689 -0.8454 0.5501 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.6162 -0.9970 -1.3220 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6511 -0.1889 -0.4772 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5870 -1.8110 1.4122 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.3484 -2.0050 -0.3962 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4268 -2.7713 0.5638 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.5144 1.1373 -0.3815 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5887 1.4868 0.7269 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.5151 -1.5135 -0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.6894 -0.1096 -1.9932 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8762 -1.7382 -2.4507 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3193 2.1199 0.2709 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2704 -0.4485 -1.3798 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4280 0.3405 -0.3172 C 0 0 2 0 0 0 0 0 0 0 0 0
12.9539 -1.6629 -0.6991 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5087 3.4569 -0.3922 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1438 1.4917 0.4680 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8066 -1.2853 0.5208 C 0 0 2 0 0 0 0 0 0 0 0 0
12.2203 0.6211 0.9522 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3923 -0.9605 -2.5436 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3302 0.4905 -2.0066 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2850 -0.1203 1.3075 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1357 -0.3443 0.0443 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7652 1.7845 1.7894 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8255 1.9570 0.0904 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9262 0.2124 -0.1344 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7093 1.2497 0.3342 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6346 -0.3897 0.1944 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3543 1.6758 -0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6461 -1.7749 0.7992 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4438 0.2155 -0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3148 3.0425 -0.6431 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2875 0.8992 0.2720 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1155 -0.2907 0.2827 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8928 1.2023 0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9998 0.4159 0.0339 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6393 -0.0359 0.3201 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1782 0.4378 0.2929 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5729 0.7410 0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5998 -1.3894 0.9797 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2470 -1.2490 2.0889 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9337 -2.3777 2.0886 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.9232 -2.7235 -0.9963 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.1020 -1.4756 0.2056 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7765 -3.4553 0.0091 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0562 1.8680 -0.9641 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0906 2.1288 1.4593 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7763 -1.6959 0.7652 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0312 -0.8882 -0.7817 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7305 -2.4777 -0.4906 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.4152 -0.7193 -2.5445 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2430 0.5917 -2.7080 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.2503 0.4743 -1.2539 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5849 -2.2415 -3.1192 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1996 -2.5100 -2.0779 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2856 -1.0436 -3.0595 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7500 -4.1769 0.8618 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1916 1.3138 -0.7728 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5739 -2.1969 -1.4311 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1808 -2.3710 -0.3731 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5781 4.0140 -0.5209 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1658 4.0909 0.2135 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9608 3.3370 -1.3819 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1065 0.5445 0.9962 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8796 -2.1613 1.1756 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6731 -1.7181 -2.2142 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0074 -1.4237 -3.3240 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8321 -0.1398 -3.0057 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9692 0.9708 -1.2603 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9822 -0.0585 -2.6957 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8487 1.2930 -2.5778 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8225 0.1227 2.2214 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2222 -1.3357 0.4811 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7486 1.6207 2.1600 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4117 1.9442 2.6589 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7763 2.7050 1.1969 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7858 2.9158 -0.4102 H 0 0 0 0 0 0 0 0 0 0 0 0
15.6695 -0.8194 0.9058 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8755 1.2097 -0.5682 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7911 0.2843 0.8315 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1408 -2.4754 0.1154 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6818 -2.2231 1.0313 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2060 -1.7647 1.7422 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4607 1.2150 -0.4427 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7295 3.8044 0.0271 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3013 3.3766 -0.8776 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8581 3.0548 -1.5950 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4567 -0.0669 0.7473 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0417 -1.2739 0.7207 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6877 2.1592 -0.4566 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0885 1.4061 -0.4107 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0275 -0.5196 0.7641 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7430 1.7103 -0.4317 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1386 -1.3846 1.9344 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0167 -2.1628 0.3243 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5859 -1.7209 1.2163 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 11 1 0 0 0 0
2 9 1 0 0 0 0
2 60 1 0 0 0 0
3 21 1 0 0 0 0
3 81 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 12 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
6 10 2 0 0 0 0
7 9 1 0 0 0 0
7 44 1 0 0 0 0
7 45 1 0 0 0 0
8 9 1 0 0 0 0
8 46 1 0 0 0 0
8 47 1 0 0 0 0
9 48 1 0 0 0 0
10 11 1 0 0 0 0
10 49 1 0 0 0 0
11 15 1 0 0 0 0
11 50 1 0 0 0 0
12 51 1 0 0 0 0
12 52 1 0 0 0 0
12 53 1 0 0 0 0
13 54 1 0 0 0 0
13 55 1 0 0 0 0
13 56 1 0 0 0 0
14 57 1 0 0 0 0
14 58 1 0 0 0 0
14 59 1 0 0 0 0
15 19 1 0 0 0 0
15 20 2 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
16 23 1 0 0 0 0
16 24 1 0 0 0 0
17 22 1 0 0 0 0
17 26 1 0 0 0 0
17 61 1 0 0 0 0
18 21 1 0 0 0 0
18 62 1 0 0 0 0
18 63 1 0 0 0 0
19 64 1 0 0 0 0
19 65 1 0 0 0 0
19 66 1 0 0 0 0
20 28 1 0 0 0 0
20 67 1 0 0 0 0
21 25 1 0 0 0 0
21 68 1 0 0 0 0
22 25 2 0 0 0 0
22 27 1 0 0 0 0
23 69 1 0 0 0 0
23 70 1 0 0 0 0
23 71 1 0 0 0 0
24 72 1 0 0 0 0
24 73 1 0 0 0 0
24 74 1 0 0 0 0
25 75 1 0 0 0 0
26 29 2 0 0 0 0
26 76 1 0 0 0 0
27 77 1 0 0 0 0
27 78 1 0 0 0 0
27 79 1 0 0 0 0
28 30 2 0 0 0 0
28 80 1 0 0 0 0
29 31 1 0 0 0 0
29 82 1 0 0 0 0
30 32 1 0 0 0 0
30 83 1 0 0 0 0
31 33 1 0 0 0 0
31 34 2 0 0 0 0
32 35 1 0 0 0 0
32 36 2 0 0 0 0
33 84 1 0 0 0 0
33 85 1 0 0 0 0
33 86 1 0 0 0 0
34 37 1 0 0 0 0
34 87 1 0 0 0 0
35 88 1 0 0 0 0
35 89 1 0 0 0 0
35 90 1 0 0 0 0
36 38 1 0 0 0 0
36 91 1 0 0 0 0
37 39 2 0 0 0 0
37 92 1 0 0 0 0
38 41 2 0 0 0 0
38 93 1 0 0 0 0
39 40 1 0 0 0 0
39 94 1 0 0 0 0
40 42 2 0 0 0 0
40 43 1 0 0 0 0
41 42 1 0 0 0 0
41 95 1 0 0 0 0
42 96 1 0 0 0 0
43 97 1 0 0 0 0
43 98 1 0 0 0 0
43 99 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,6S,7aS)-2-[(2E,4E,6E,8E,10E,12E,14E,16E)-17-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-6,11,15-trimethylheptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol
4.2 InChl
InChI=1S/C40H56O3/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36-24-37-39(8,9)26-34(42)27-40(37,10)43-36/h11-24,33-36,41-42H,25-27H2,1-10H3/b12-11+,17-13+,19-14+,22-21+,28-15+,29-16+,30-18+,31-20+/t33-,34-,35-,36+,40-/m0/s1
4.3 InChlKey
JRHJXXLCNATYLS-MPUQBXJSSA-N
4.4 Canonical SMILES
CC1=C[C@@H](CC([C@H]1/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/[C@H]2C=C3[C@@](O2)(C[C@H](CC3(C)C)O)C)/C)/C)(C)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
