3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 70 0 1 0 0 0 0 0999 V2000
-1.8984 -2.2029 0.9421 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5534 1.5552 -2.1076 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6658 -2.7815 0.4732 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7125 -3.0773 -1.0348 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4976 -1.8563 0.8609 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0163 -1.8207 -1.8382 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5087 -4.1069 1.2328 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1485 -1.0652 -1.2078 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5120 -1.2903 0.1251 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8469 -2.4492 0.4479 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5723 -0.5789 0.6940 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8369 -0.0956 -1.9495 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9745 -1.5213 0.8048 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2584 0.3752 -0.0559 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8887 0.6195 -1.3763 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1590 -1.3771 0.1785 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9881 -0.8155 2.1100 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2699 -0.4506 0.6261 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2596 0.9157 -0.0704 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4732 -2.2105 -1.0384 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0526 1.7421 0.2790 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1234 2.2335 -0.5632 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9505 3.0848 -0.1347 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6100 2.4131 -0.4395 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2247 1.9751 -2.0434 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5384 3.2603 0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1801 3.1852 1.2130 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 4.0984 1.5132 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8251 2.2419 2.3273 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1874 -3.5710 -1.4131 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5340 -3.7867 -1.2166 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4769 -1.6763 1.9449 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3692 -0.8647 0.4126 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1341 -1.1722 -1.8876 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2763 -2.1069 -2.8642 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3201 -4.7181 0.8637 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3705 -3.9342 2.3065 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4227 -4.7067 1.1403 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8557 -2.6285 -0.6279 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0319 -3.3954 0.9650 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5482 0.0957 -2.9807 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8209 -0.9273 1.7055 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0807 0.9368 0.3806 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8106 -0.1579 2.4112 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1520 -0.6247 2.7908 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3284 -1.8483 2.2384 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2411 -0.9344 0.4636 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1995 -0.3011 1.7122 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3760 0.7615 -1.1462 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1467 1.4748 0.2530 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4133 -1.5928 -1.9404 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4910 -2.6106 -0.9681 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8226 -3.0779 -1.1706 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1646 1.5943 -2.9983 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9453 1.9694 1.3388 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0114 4.0574 -0.6402 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0185 3.2958 0.9407 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5710 1.4166 0.0113 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4903 2.2540 -1.5182 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2551 1.9650 -2.4079 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7415 1.0266 -2.2986 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7248 2.7704 -2.6082 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8733 4.0037 -0.6904 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5677 4.7697 0.6789 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1161 4.7187 2.3877 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2381 3.5105 1.7225 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6541 1.5525 2.5154 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6282 2.8031 3.2469 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0654 1.6432 2.1206 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 15 1 0 0 0 0
2 54 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 7 1 0 0 0 0
4 6 1 0 0 0 0
4 30 1 0 0 0 0
4 31 1 0 0 0 0
5 10 1 0 0 0 0
5 32 1 0 0 0 0
5 33 1 0 0 0 0
6 8 1 0 0 0 0
6 34 1 0 0 0 0
6 35 1 0 0 0 0
7 36 1 0 0 0 0
7 37 1 0 0 0 0
7 38 1 0 0 0 0
8 9 2 0 0 0 0
8 12 1 0 0 0 0
9 11 1 0 0 0 0
10 13 1 0 0 0 0
10 39 1 0 0 0 0
10 40 1 0 0 0 0
11 14 2 0 0 0 0
11 17 1 0 0 0 0
12 15 2 0 0 0 0
12 41 1 0 0 0 0
13 16 2 0 0 0 0
13 42 1 0 0 0 0
14 15 1 0 0 0 0
14 43 1 0 0 0 0
16 18 1 0 0 0 0
16 20 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 19 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 21 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
21 22 2 0 0 0 0
21 55 1 0 0 0 0
22 23 1 0 0 0 0
22 25 1 0 0 0 0
23 24 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
24 26 1 0 0 0 0
24 58 1 0 0 0 0
24 59 1 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
26 27 2 0 0 0 0
26 63 1 0 0 0 0
27 28 1 0 0 0 0
27 29 1 0 0 0 0
28 64 1 0 0 0 0
28 65 1 0 0 0 0
28 66 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
4. 国际命名与标识
4.1 IUPAC Name
(2R)-2,8-dimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-ol
4.2 InChl
InChI=1S/C27H40O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-16-27(6)17-15-24-19-25(28)18-23(5)26(24)29-27/h10,12,14,18-19,28H,7-9,11,13,15-17H2,1-6H3/b21-12+,22-14+/t27-/m1/s1
4.3 InChlKey
ODADKLYLWWCHNB-LDYBVBFYSA-N
4.4 Canonical SMILES
CC1=CC(=CC2=C1OC(CC2)(C)CCC=C(C)CCC=C(C)CCC=C(C)C)O
4.5 lsomeric SMILES
CC1=CC(=CC2=C1O[C@](CC2)(C)CC/C=C(\C)/CC/C=C(\C)/CCC=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
