3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
72 73 0 1 0 0 0 0 0999 V2000
-1.7669 -2.2249 1.1043 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5600 1.5483 -1.8025 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5500 -2.7948 0.5863 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6508 -3.0803 -0.9209 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6230 -1.8673 0.9376 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9889 -1.8195 -1.7038 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1002 -1.0735 -1.0271 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3599 -4.1248 1.3302 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4140 -1.3095 0.3166 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9587 -2.4513 0.4710 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8193 -0.1016 -1.7361 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4557 -0.6068 0.9289 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0947 -1.5208 0.7929 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8523 0.6049 -1.1198 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1727 0.3495 0.2113 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4908 0.2038 -3.1651 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8193 -0.8562 2.3570 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2547 -1.3671 0.1245 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3774 -0.4388 0.5375 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5275 -2.1906 -1.1090 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3359 0.9323 -0.1485 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1390 1.7508 0.2509 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1774 2.2439 -0.5531 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0176 3.0871 -0.0758 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6696 2.4115 -0.3359 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2254 1.9963 -2.0378 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4643 3.2504 0.1832 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0617 3.1642 1.3868 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6621 2.2147 2.4806 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2118 4.0702 1.7358 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2367 -3.5677 -1.3351 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4754 -3.7921 -1.0773 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4739 -0.8732 0.5015 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6413 -1.6950 2.0229 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1085 -1.1711 -1.7802 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2757 -2.1210 -2.7174 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1831 -3.9590 2.3993 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2742 -4.7279 1.2669 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4572 -4.7297 0.9266 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9286 -2.6229 -0.6056 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1665 -3.4002 0.9741 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9719 -0.9338 1.7027 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9798 0.8997 0.6894 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4109 0.3277 -3.2995 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9434 1.1358 -3.5182 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8453 -0.6041 -3.8135 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1522 -1.8909 2.4889 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9593 -0.6689 3.0085 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6317 -0.2033 2.6938 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3439 -0.9171 0.3360 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3463 -0.2971 1.6265 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4316 -1.5670 -2.0038 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5488 -2.5866 -1.0791 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8761 -3.0601 -1.2232 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4133 0.7861 -1.2289 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2319 1.4931 0.1461 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2307 1.9328 -1.2125 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0698 1.9704 1.3154 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0558 4.0633 -0.5763 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1242 3.2910 0.9978 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6513 1.4117 0.1089 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5108 2.2592 -1.4107 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7023 2.7937 -2.5782 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2417 1.9927 -2.4400 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7363 1.0478 -2.2820 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8288 3.9971 -0.5209 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4341 2.7704 3.3964 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2228 1.6215 2.2371 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4807 1.5203 2.6940 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1009 3.4768 1.9737 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9603 4.6853 2.6060 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4746 4.7462 0.9154 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 9 1 0 0 0 0
2 14 1 0 0 0 0
2 57 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 8 1 0 0 0 0
4 6 1 0 0 0 0
4 31 1 0 0 0 0
4 32 1 0 0 0 0
5 10 1 0 0 0 0
5 33 1 0 0 0 0
5 34 1 0 0 0 0
6 7 1 0 0 0 0
6 35 1 0 0 0 0
6 36 1 0 0 0 0
7 9 2 0 0 0 0
7 11 1 0 0 0 0
8 37 1 0 0 0 0
8 38 1 0 0 0 0
8 39 1 0 0 0 0
9 12 1 0 0 0 0
10 13 1 0 0 0 0
10 40 1 0 0 0 0
10 41 1 0 0 0 0
11 14 2 0 0 0 0
11 16 1 0 0 0 0
12 15 2 0 0 0 0
12 17 1 0 0 0 0
13 18 2 0 0 0 0
13 42 1 0 0 0 0
14 15 1 0 0 0 0
15 43 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
21 22 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
22 23 2 0 0 0 0
22 58 1 0 0 0 0
23 24 1 0 0 0 0
23 26 1 0 0 0 0
24 25 1 0 0 0 0
24 59 1 0 0 0 0
24 60 1 0 0 0 0
25 27 1 0 0 0 0
25 61 1 0 0 0 0
25 62 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 28 2 0 0 0 0
27 66 1 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
29 67 1 0 0 0 0
29 68 1 0 0 0 0
29 69 1 0 0 0 0
30 70 1 0 0 0 0
30 71 1 0 0 0 0
30 72 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-2,5,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-ol
4.2 InChl
InChI=1S/C28H42O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-24(6)26(29)19-23(5)27(25)30-28/h11,13,15,19,29H,8-10,12,14,16-18H2,1-7H3/b21-13+,22-15+/t28-/m1/s1
4.3 InChlKey
FGYKUFVNYVMTAM-WAZJVIJMSA-N
4.4 Canonical SMILES
CC1=CC(=C(C2=C1OC(CC2)(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C)O
4.5 lsomeric SMILES
CC1=CC(=C(C2=C1O[C@](CC2)(C)CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)C)O
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
