3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
75 76 0 1 0 0 0 0 0999 V2000
1.5340 -2.3085 -1.0673 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3955 1.3375 1.9375 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2879 -2.8377 -0.5762 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3509 -3.1386 0.9300 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8441 -1.8651 -0.9403 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7202 -1.8972 1.7296 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8699 -1.1866 1.0792 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1991 -1.4233 -0.2607 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0630 -4.1538 -1.3350 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2083 -2.4037 -0.5027 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6103 -0.2467 1.8090 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2763 -0.7537 -0.8483 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0139 0.1706 -0.1102 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6789 0.4270 1.2172 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3038 -1.4298 -0.8368 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2653 0.0572 3.2345 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6369 -1.0220 -2.2765 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4694 -1.2393 -0.1879 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1637 0.8927 -0.7381 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5499 -0.2674 -0.6128 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7942 -2.0621 1.0334 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4711 1.0957 0.0857 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2383 1.8733 -0.2852 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2741 2.3245 0.5401 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0760 3.1286 0.0908 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7583 2.4022 0.3690 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3578 2.0669 2.0215 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4145 3.2033 -0.1224 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0302 3.1050 -1.3159 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6162 2.1795 -2.4247 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2186 3.9712 -1.6364 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5611 -3.5965 1.3241 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1462 -3.8812 1.0949 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6670 -0.8806 -0.4930 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8365 -1.6835 -2.0242 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1374 -1.2179 1.7960 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9777 -2.2173 2.7455 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7829 -4.7316 -0.9515 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0880 -3.9729 -2.4055 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9535 -4.7903 -1.2606 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2041 -2.5850 0.5728 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4413 -3.3404 -1.0177 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1432 -0.8405 -1.7392 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1869 0.2087 3.3519 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5872 -0.7645 3.8825 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7346 0.9748 3.6030 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6702 -0.0886 -2.8493 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9164 -1.6599 -2.7974 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6065 -1.5279 -2.3355 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5135 0.4570 -1.6766 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0386 0.8714 -0.0778 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8911 1.9340 -0.9370 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5367 -0.7117 -0.4329 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4940 -0.1182 -1.6998 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9236 1.9054 1.3552 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6918 -1.4496 1.9351 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8286 -2.4201 0.9820 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1771 -2.9557 1.1515 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5732 0.9438 1.1633 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3407 1.6911 -0.2199 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1420 2.0987 -1.3464 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0877 4.1016 0.5991 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1556 3.3449 -0.9826 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7683 1.4062 -0.0845 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6247 2.2352 1.4451 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8161 2.8404 2.5779 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3808 2.0970 2.4055 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9080 1.0994 2.2661 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7929 3.9309 0.5944 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4347 2.7493 -3.3422 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2996 1.6248 -2.2059 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4085 1.4508 -2.6228 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0797 3.3495 -1.9005 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9918 4.6269 -2.4835 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5133 4.6047 -0.7933 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 8 1 0 0 0 0
2 14 1 0 0 0 0
2 55 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 9 1 0 0 0 0
4 6 1 0 0 0 0
4 32 1 0 0 0 0
4 33 1 0 0 0 0
5 10 1 0 0 0 0
5 34 1 0 0 0 0
5 35 1 0 0 0 0
6 7 1 0 0 0 0
6 36 1 0 0 0 0
6 37 1 0 0 0 0
7 8 2 0 0 0 0
7 11 1 0 0 0 0
8 12 1 0 0 0 0
9 38 1 0 0 0 0
9 39 1 0 0 0 0
9 40 1 0 0 0 0
10 15 1 0 0 0 0
10 41 1 0 0 0 0
10 42 1 0 0 0 0
11 14 2 0 0 0 0
11 16 1 0 0 0 0
12 13 2 0 0 0 0
12 17 1 0 0 0 0
13 14 1 0 0 0 0
13 19 1 0 0 0 0
15 18 2 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 20 1 0 0 0 0
18 21 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
20 22 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
21 56 1 0 0 0 0
21 57 1 0 0 0 0
21 58 1 0 0 0 0
22 23 1 0 0 0 0
22 59 1 0 0 0 0
22 60 1 0 0 0 0
23 24 2 0 0 0 0
23 61 1 0 0 0 0
24 25 1 0 0 0 0
24 27 1 0 0 0 0
25 26 1 0 0 0 0
25 62 1 0 0 0 0
25 63 1 0 0 0 0
26 28 1 0 0 0 0
26 64 1 0 0 0 0
26 65 1 0 0 0 0
27 66 1 0 0 0 0
27 67 1 0 0 0 0
27 68 1 0 0 0 0
28 29 2 0 0 0 0
28 69 1 0 0 0 0
29 30 1 0 0 0 0
29 31 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
31 73 1 0 0 0 0
31 74 1 0 0 0 0
31 75 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-ol
4.2 InChl
InChI=1S/C29H44O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h12,14,16,30H,9-11,13,15,17-19H2,1-8H3/b21-14+,22-16+/t29-/m1/s1
4.3 InChlKey
RZFHLOLGZPDCHJ-XZXLULOTSA-N
4.4 Canonical SMILES
CC1=C(C2=C(CCC(O2)(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C(=C1O)C)C
4.5 lsomeric SMILES
CC1=C(C2=C(CC[C@@](O2)(C)CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)C(=C1O)C)C
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
