3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
95 96 0 1 0 0 0 0 0999 V2000
15.1654 1.5052 -0.0797 O 0 0 0 0 0 0 0 0 0 0 0 0
14.3147 -0.9572 -1.5012 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.8536 -2.8273 -0.7014 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6832 0.7524 1.2103 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9669 1.5540 0.8908 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.2886 -0.9832 1.1667 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0160 0.7021 0.1919 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.7897 -1.3807 1.2352 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4734 0.1358 -1.1215 C 0 0 2 0 0 0 0 0 0 0 0 0
11.2262 -0.0778 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.4204 -1.6572 -0.1234 C 0 0 1 0 0 0 0 0 0 0 0 0
12.0322 -0.3381 -1.0592 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9925 -0.0451 -0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.2464 -0.4653 -1.0606 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9399 -0.1960 2.4009 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6061 1.7785 1.6306 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.8836 0.1942 -1.0053 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4033 -2.2439 1.0473 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9510 -0.2958 2.5120 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5838 -1.0910 -2.2943 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.6453 1.1384 -2.1616 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8895 -0.5960 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7100 0.5950 -0.0554 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7685 -1.0268 0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6351 1.1292 -0.0896 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4367 -1.5470 0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3609 1.7769 -0.1311 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2756 -3.0408 0.1279 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3578 -0.7410 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3492 3.2796 -0.2157 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2066 1.0825 -0.0965 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9674 -1.1529 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8608 1.6272 -0.1325 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9488 -0.2791 -0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7627 0.8524 -0.0931 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5381 -0.6410 -0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3742 1.3141 -0.1205 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2968 -2.1241 0.0903 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5006 0.2195 -0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3028 0.4927 -0.0786 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1359 2.8051 -0.1895 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0816 -0.0731 -0.0528 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8965 0.8456 -0.1002 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7272 2.4162 0.2513 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3945 1.9887 1.8042 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3600 -0.1054 0.8475 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.9083 -2.2583 1.8837 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.3605 -0.5682 1.7065 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5536 0.8854 -1.9190 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.4913 -1.8566 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.9943 0.2985 -0.8125 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.4404 -0.7975 -2.0883 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3316 0.3534 3.2647 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0180 -0.6941 2.7236 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6616 -0.9812 2.1506 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3270 2.4283 0.7928 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9719 2.4202 2.4410 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6938 1.2931 1.9955 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6645 -2.9848 1.8114 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4960 -2.7239 0.0682 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3420 -2.0030 1.1829 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8805 -0.0831 2.6110 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4895 0.6532 2.6201 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2299 -0.9350 3.3582 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5032 -1.2415 -2.3557 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8707 -0.5359 -3.1943 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0588 -2.0768 -2.3306 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8877 2.2473 -0.6434 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6499 0.5820 -3.1050 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.4437 1.8874 -2.2005 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7001 1.6838 -2.1089 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2214 -0.6137 -1.5780 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.0014 -3.5622 -0.0821 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7651 -3.4325 -0.7586 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2483 -3.5432 0.1853 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7170 -3.3269 1.0256 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5240 0.3350 -0.0561 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8546 3.7185 0.6576 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8451 3.6188 -1.1272 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3673 3.6850 -0.2444 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2661 -0.0044 -0.0349 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7925 -2.2214 0.0631 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7682 2.7064 -0.1921 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1597 0.7876 -0.0822 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8857 -0.2285 -0.0338 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7467 -2.5276 1.0056 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2491 -2.4236 0.1332 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7141 -2.6497 -0.7771 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7385 1.2821 -0.1230 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4999 -0.5787 -0.0241 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0985 3.1357 -0.1944 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6015 3.2984 0.6722 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5856 3.2132 -1.1026 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2207 -1.1134 -0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6023 1.8863 -0.1523 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 68 1 0 0 0 0
2 9 1 0 0 0 0
2 72 1 0 0 0 0
3 11 1 0 0 0 0
3 73 1 0 0 0 0
4 5 1 0 0 0 0
4 10 1 0 0 0 0
4 15 1 0 0 0 0
4 16 1 0 0 0 0
5 7 1 0 0 0 0
5 44 1 0 0 0 0
5 45 1 0 0 0 0
6 8 1 0 0 0 0
6 13 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
7 9 1 0 0 0 0
7 46 1 0 0 0 0
8 11 1 0 0 0 0
8 47 1 0 0 0 0
8 48 1 0 0 0 0
9 12 1 0 0 0 0
9 49 1 0 0 0 0
10 12 2 0 0 0 0
10 22 1 0 0 0 0
11 14 1 0 0 0 0
11 50 1 0 0 0 0
12 20 1 0 0 0 0
13 17 2 0 0 0 0
13 23 1 0 0 0 0
14 17 1 0 0 0 0
14 51 1 0 0 0 0
14 52 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 21 1 0 0 0 0
18 59 1 0 0 0 0
18 60 1 0 0 0 0
18 61 1 0 0 0 0
19 62 1 0 0 0 0
19 63 1 0 0 0 0
19 64 1 0 0 0 0
20 65 1 0 0 0 0
20 66 1 0 0 0 0
20 67 1 0 0 0 0
21 69 1 0 0 0 0
21 70 1 0 0 0 0
21 71 1 0 0 0 0
22 24 3 0 0 0 0
23 25 3 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
26 28 1 0 0 0 0
26 29 2 0 0 0 0
27 30 1 0 0 0 0
27 31 2 0 0 0 0
28 74 1 0 0 0 0
28 75 1 0 0 0 0
28 76 1 0 0 0 0
29 32 1 0 0 0 0
29 77 1 0 0 0 0
30 78 1 0 0 0 0
30 79 1 0 0 0 0
30 80 1 0 0 0 0
31 33 1 0 0 0 0
31 81 1 0 0 0 0
32 34 2 0 0 0 0
32 82 1 0 0 0 0
33 35 2 0 0 0 0
33 83 1 0 0 0 0
34 36 1 0 0 0 0
34 84 1 0 0 0 0
35 37 1 0 0 0 0
35 85 1 0 0 0 0
36 38 1 0 0 0 0
36 39 2 0 0 0 0
37 40 2 0 0 0 0
37 41 1 0 0 0 0
38 86 1 0 0 0 0
38 87 1 0 0 0 0
38 88 1 0 0 0 0
39 42 1 0 0 0 0
39 89 1 0 0 0 0
40 43 1 0 0 0 0
40 90 1 0 0 0 0
41 91 1 0 0 0 0
41 92 1 0 0 0 0
41 93 1 0 0 0 0
42 43 2 0 0 0 0
42 94 1 0 0 0 0
43 95 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2S)-4-[(3E,5E,7E,9E,11E,13E,15E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15-heptaen-1,17-diynyl]-3,5,5-trimethylcyclohex-3-ene-1,2-diol
4.2 InChl
InChI=1S/C40H52O3/c1-28(17-13-19-30(3)21-23-35-32(5)25-34(41)26-39(35,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-36-33(6)38(43)37(42)27-40(36,9)10/h11-20,34,37-38,41-43H,25-27H2,1-10H3/b12-11+,17-13+,18-14+,28-15+,29-16+,30-19+,31-20+/t34-,37+,38+/m1/s1
4.3 InChlKey
UZPCBWJIJGGVKL-FVFWVKGZSA-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)/C#CC2=C([C@@H]([C@H](CC2(C)C)O)O)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
