3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
98 99 0 1 0 0 0 0 0999 V2000
15.1844 2.4783 0.0550 O 0 0 0 0 0 0 0 0 0 0 0 0
-15.5245 -1.7137 -0.0599 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8957 -0.4215 -0.8201 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.8482 0.8744 -0.8029 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2012 0.3478 -0.4869 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.0380 -0.0927 -1.0403 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9544 1.8298 -0.2533 C 0 0 1 0 0 0 0 0 0 0 0 0
-14.4365 -0.8391 0.2229 C 0 0 2 0 0 0 0 0 0 0 0 0
11.7379 -0.0101 0.1197 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7340 0.2092 0.0391 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0009 2.0168 0.9191 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.2635 -1.6710 0.7236 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8091 1.0820 0.9217 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9276 -0.9574 0.7046 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2422 -1.9252 -0.6941 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5016 -0.1287 -2.2858 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.3654 2.1353 -0.0735 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.3477 1.2887 -2.2082 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5570 -0.8565 0.0686 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4722 0.9294 0.0915 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7512 1.5263 1.9053 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8839 -1.7017 1.5050 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3057 -0.3707 0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2762 0.3198 0.0598 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0705 -1.1538 0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9692 0.9758 0.1047 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1948 -2.6580 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9509 2.4851 0.1870 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8371 -0.6045 0.0791 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7893 0.3189 0.0701 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5483 -1.2671 0.0438 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4466 0.8698 0.1089 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3687 -0.6249 0.0763 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3477 0.0965 0.0669 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0349 -1.2323 0.0261 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9594 0.5576 0.1035 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9637 -2.7366 -0.0501 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7131 2.0455 0.1641 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9620 -0.4134 0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8989 -0.2769 0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5602 -0.7853 0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4886 0.0539 0.0863 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6745 -0.0749 0.4116 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9447 0.2176 -1.2848 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.7825 -0.8295 -1.8160 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.9060 0.4477 -1.4413 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5466 2.3069 -1.1512 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.7664 -0.1434 1.0024 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5455 1.8930 1.8651 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6557 3.0592 0.9105 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.5051 -1.9981 1.7433 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.1758 -2.5916 0.1308 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1642 -2.1604 -1.2397 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4624 -2.5689 -1.1154 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3946 -2.2132 0.3525 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2125 0.9181 -2.4292 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3317 -0.3430 -2.9687 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6535 -0.7463 -2.6040 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6080 2.9257 -0.0338 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.6633 1.9154 0.9575 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.2366 2.5578 -0.5878 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.1695 1.6817 -2.8185 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9134 0.4352 -2.7419 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5839 2.0727 -2.1571 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7256 -1.9268 0.0511 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5425 2.0075 0.1878 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1195 2.3057 1.4680 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1308 0.7086 2.2805 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2272 1.9508 2.7977 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1684 -1.0452 2.0063 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3631 -2.4320 0.8781 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3554 -2.2616 2.3218 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7810 2.3493 -0.7020 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.2636 -1.1679 -0.3784 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1395 0.7041 0.0731 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2090 -0.7536 -0.0951 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7705 -3.0104 0.8739 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2663 -3.2267 0.0257 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7232 -2.9634 -0.9015 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4979 2.9125 -0.6621 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4408 2.8143 1.1111 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9738 2.9655 0.1754 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7764 0.4835 0.1269 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8278 -0.7694 0.0072 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5360 -2.3461 -0.0270 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3248 1.9411 0.1821 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3865 0.4631 0.1414 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4702 -0.9842 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4541 -3.0978 -0.9610 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9462 -3.1316 -0.0688 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4557 -3.1892 0.8183 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2131 2.5423 -0.6762 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1226 2.4536 1.0958 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6766 2.3754 0.1170 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1281 0.6625 0.1351 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0986 -1.3473 -0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3336 -1.8450 -0.0321 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2272 1.1038 0.1625 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 73 1 0 0 0 0
2 8 1 0 0 0 0
2 74 1 0 0 0 0
3 5 1 0 0 0 0
3 9 1 0 0 0 0
3 15 1 0 0 0 0
3 16 1 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
4 17 1 0 0 0 0
4 18 1 0 0 0 0
5 7 1 0 0 0 0
5 43 1 0 0 0 0
5 44 1 0 0 0 0
6 8 1 0 0 0 0
6 45 1 0 0 0 0
6 46 1 0 0 0 0
7 11 1 0 0 0 0
7 47 1 0 0 0 0
8 12 1 0 0 0 0
8 48 1 0 0 0 0
9 13 2 0 0 0 0
9 19 1 0 0 0 0
10 14 2 0 0 0 0
10 20 1 0 0 0 0
11 13 1 0 0 0 0
11 49 1 0 0 0 0
11 50 1 0 0 0 0
12 14 1 0 0 0 0
12 51 1 0 0 0 0
12 52 1 0 0 0 0
13 21 1 0 0 0 0
14 22 1 0 0 0 0
15 53 1 0 0 0 0
15 54 1 0 0 0 0
15 55 1 0 0 0 0
16 56 1 0 0 0 0
16 57 1 0 0 0 0
16 58 1 0 0 0 0
17 59 1 0 0 0 0
17 60 1 0 0 0 0
17 61 1 0 0 0 0
18 62 1 0 0 0 0
18 63 1 0 0 0 0
18 64 1 0 0 0 0
19 23 2 0 0 0 0
19 65 1 0 0 0 0
20 24 2 0 0 0 0
20 66 1 0 0 0 0
21 67 1 0 0 0 0
21 68 1 0 0 0 0
21 69 1 0 0 0 0
22 70 1 0 0 0 0
22 71 1 0 0 0 0
22 72 1 0 0 0 0
23 25 1 0 0 0 0
23 75 1 0 0 0 0
24 26 1 0 0 0 0
24 76 1 0 0 0 0
25 27 1 0 0 0 0
25 29 2 0 0 0 0
26 28 1 0 0 0 0
26 30 2 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 80 1 0 0 0 0
28 81 1 0 0 0 0
28 82 1 0 0 0 0
29 31 1 0 0 0 0
29 83 1 0 0 0 0
30 32 1 0 0 0 0
30 84 1 0 0 0 0
31 33 2 0 0 0 0
31 85 1 0 0 0 0
32 34 2 0 0 0 0
32 86 1 0 0 0 0
33 35 1 0 0 0 0
33 87 1 0 0 0 0
34 36 1 0 0 0 0
34 88 1 0 0 0 0
35 37 1 0 0 0 0
35 39 2 0 0 0 0
36 38 1 0 0 0 0
36 40 2 0 0 0 0
37 89 1 0 0 0 0
37 90 1 0 0 0 0
37 91 1 0 0 0 0
38 92 1 0 0 0 0
38 93 1 0 0 0 0
38 94 1 0 0 0 0
39 41 1 0 0 0 0
39 95 1 0 0 0 0
40 42 1 0 0 0 0
40 96 1 0 0 0 0
41 42 2 0 0 0 0
41 97 1 0 0 0 0
42 98 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol
4.2 InChl
InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-24,35-36,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36+
4.3 InChlKey
JKQXZKUSFCKOGQ-YOPUJPICSA-N
4.4 Canonical SMILES
CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C[C@@H](CC2(C)C)O)C)\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
