3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
99102 0 1 0 0 0 0 0999 V2000
11.3775 1.8592 0.2405 O 0 0 0 0 0 0 0 0 0 0 0 0
14.6956 -0.3897 1.2556 O 0 0 0 0 0 0 0 0 0 0 0 0
-15.2699 -1.0661 1.3148 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7772 1.3391 -1.3433 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6911 2.5289 -1.7988 O 0 0 0 0 0 0 0 0 0 0 0 0
11.5736 0.4473 0.1169 C 0 0 2 0 0 0 0 0 0 0 0 0
11.9973 1.1933 1.3566 C 0 0 1 0 0 0 0 0 0 0 0 0
12.5859 0.0135 -0.9174 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4087 1.6329 1.5858 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9372 0.7594 -0.7431 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4163 0.8926 0.7065 C 0 0 2 0 0 0 0 0 0 0 0 0
11.1187 1.2191 2.5645 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3885 -0.4222 0.2529 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7789 -1.5131 -0.8101 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0369 0.3157 -2.3262 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1167 -0.0332 0.0574 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9200 -0.8641 0.1765 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1088 -2.3214 0.5238 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6684 -0.4047 -0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.2177 1.1500 1.1151 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4840 0.1948 0.1021 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.7122 0.7581 1.1732 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4103 -1.1194 0.0497 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9117 -1.2698 0.2280 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9536 0.3484 0.1627 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.9269 -0.6902 1.6127 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.6073 1.0864 2.5325 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.1360 2.6137 0.6292 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.0025 -1.6429 0.9223 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2957 0.0623 -1.1919 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1070 -2.3061 -0.5104 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2071 -0.5679 -0.1818 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8287 0.2357 -1.1526 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9035 -1.2318 -0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8688 -0.6285 -0.8478 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1357 1.4929 -1.4695 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6088 0.0175 -0.9558 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9006 -2.6845 0.3292 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7954 -0.5100 -0.3506 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4066 -0.5269 -0.7275 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4155 -0.9537 -0.3117 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1043 0.1339 -0.8373 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6163 -0.1446 -0.6052 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9963 -0.5881 -0.5639 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1030 1.5843 -1.2511 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6779 1.4868 2.6391 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4777 2.7098 1.3863 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7092 0.2509 -1.3350 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8474 1.7737 -1.1555 H 0 0 0 0 0 0 0 0 0 0 0 0
15.3636 1.4444 0.7134 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3851 2.0580 3.2176 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2427 0.2964 3.1409 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0564 1.3395 2.3309 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5800 -1.4344 0.5972 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9135 -2.0719 -1.1864 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6350 -1.8379 -1.4134 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9582 -1.8409 0.2189 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0974 -0.2131 -2.5228 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8366 1.3858 -2.4539 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7537 0.0155 -3.0991 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0398 -0.2582 2.1553 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9340 0.9954 -0.2495 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2189 -2.9487 0.4911 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5211 -2.4138 1.5354 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8127 -2.7867 -0.1771 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5628 0.6481 -0.3012 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8115 0.5013 -0.9032 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.2645 1.4219 1.8521 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.1752 0.9120 0.1874 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6778 1.3714 0.4413 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5282 -0.2994 0.9406 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4430 -2.1598 0.3438 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.7931 -0.7918 2.6954 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5221 0.0587 2.8995 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2233 1.6439 3.2478 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6054 1.5274 2.5643 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5454 2.7181 -0.3819 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7104 3.2767 1.2868 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1085 2.9894 0.6118 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.2594 -2.6976 0.9912 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4804 -0.9332 -1.5840 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7147 0.7433 -1.9443 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0835 -2.3746 -0.1331 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5357 -3.3073 -0.3763 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1315 -2.1193 -1.5877 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1780 0.4832 -0.4693 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.8572 -0.4522 1.7882 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0162 -1.6584 -0.5619 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9027 -3.1238 0.3873 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4633 -3.2868 -0.3929 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3525 -2.8074 1.3200 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9174 0.5355 -0.6371 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3816 -1.5746 -0.4268 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2140 -1.9823 -0.0321 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4142 0.8839 -0.8842 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1185 -1.6324 -0.2735 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5363 1.7098 -2.2492 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0995 2.0121 -1.3127 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6405 2.2022 -0.5236 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 7 1 0 0 0 0
2 11 1 0 0 0 0
2 61 1 0 0 0 0
3 26 1 0 0 0 0
3 87 1 0 0 0 0
4 36 1 0 0 0 0
4 37 1 0 0 0 0
5 36 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 13 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
9 11 1 0 0 0 0
9 46 1 0 0 0 0
9 47 1 0 0 0 0
10 11 1 0 0 0 0
10 48 1 0 0 0 0
10 49 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 16 2 0 0 0 0
13 54 1 0 0 0 0
14 55 1 0 0 0 0
14 56 1 0 0 0 0
14 57 1 0 0 0 0
15 58 1 0 0 0 0
15 59 1 0 0 0 0
15 60 1 0 0 0 0
16 17 1 0 0 0 0
16 62 1 0 0 0 0
17 18 1 0 0 0 0
17 19 2 0 0 0 0
18 63 1 0 0 0 0
18 64 1 0 0 0 0
18 65 1 0 0 0 0
19 23 1 0 0 0 0
19 66 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
20 27 1 0 0 0 0
20 28 1 0 0 0 0
21 24 1 0 0 0 0
21 25 1 0 0 0 0
21 67 1 0 0 0 0
22 26 1 0 0 0 0
22 68 1 0 0 0 0
22 69 1 0 0 0 0
23 32 2 0 0 0 0
23 72 1 0 0 0 0
24 29 2 0 0 0 0
24 31 1 0 0 0 0
25 30 1 0 0 0 0
25 70 1 0 0 0 0
25 71 1 0 0 0 0
26 29 1 0 0 0 0
26 73 1 0 0 0 0
27 74 1 0 0 0 0
27 75 1 0 0 0 0
27 76 1 0 0 0 0
28 77 1 0 0 0 0
28 78 1 0 0 0 0
28 79 1 0 0 0 0
29 80 1 0 0 0 0
30 33 1 0 0 0 0
30 81 1 0 0 0 0
30 82 1 0 0 0 0
31 83 1 0 0 0 0
31 84 1 0 0 0 0
31 85 1 0 0 0 0
32 34 1 0 0 0 0
32 86 1 0 0 0 0
33 35 2 0 0 0 0
33 36 1 0 0 0 0
34 38 1 0 0 0 0
34 39 2 0 0 0 0
35 37 1 0 0 0 0
35 88 1 0 0 0 0
37 40 2 0 0 0 0
38 89 1 0 0 0 0
38 90 1 0 0 0 0
38 91 1 0 0 0 0
39 41 1 0 0 0 0
39 92 1 0 0 0 0
40 42 1 0 0 0 0
40 93 1 0 0 0 0
41 43 2 0 0 0 0
41 94 1 0 0 0 0
42 44 2 0 0 0 0
42 45 1 0 0 0 0
43 44 1 0 0 0 0
43 95 1 0 0 0 0
44 96 1 0 0 0 0
45 97 1 0 0 0 0
45 98 1 0 0 0 0
45 99 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5Z)-3-[2-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]ethyl]-5-[(2E,4E,6E,8E,10E,12E)-13-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-2,7,11-trimethyltrideca-2,4,6,8,10,12-hexaenylidene]furan-2-one
4.2 InChl
InChI=1S/C40H54O5/c1-27(15-12-16-28(2)19-20-40-38(7,8)25-33(42)26-39(40,9)45-40)13-10-11-14-29(3)21-34-23-31(36(43)44-34)17-18-35-30(4)22-32(41)24-37(35,5)6/h10-16,19-23,32-33,35,41-42H,17-18,24-26H2,1-9H3/b11-10+,15-12+,20-19+,27-13+,28-16+,29-14+,34-21-/t32-,33-,35-,39+,40-/m0/s1
4.3 InChlKey
JVBLPSSXRSHBAY-OQINAPANSA-N
4.4 Canonical SMILES
CC1=C[C@@H](CC([C@H]1CCC2=C/C(=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@]34[C@](O3)(C[C@H](CC4(C)C)O)C)/C)/OC2=O)(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
