3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
86 87 0 1 0 0 0 0 0999 V2000
-0.0837 -1.6866 -0.1191 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0147 0.1891 -1.1184 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5399 2.0800 0.1773 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3022 -2.7078 0.8726 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7800 -2.5926 1.2745 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5692 -2.4870 2.1197 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6760 -2.3480 0.0588 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1101 -1.9455 -0.6992 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1507 -2.2680 0.4683 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0482 -2.4404 1.7629 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7965 -0.5746 -1.3359 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0780 -4.0841 0.2281 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2625 -1.5706 0.5599 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2042 -1.2561 -0.3006 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8756 0.5970 -0.3508 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5826 1.9596 -0.9944 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5781 3.1828 -0.0480 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0403 -3.0817 -1.7263 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5455 -1.0869 0.2702 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6183 2.9789 1.1429 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4226 -0.4397 -1.4139 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1435 2.7551 0.7829 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7003 0.0466 -1.6866 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7625 -0.2801 -0.8471 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2130 4.4316 -0.8611 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2045 2.4971 1.9677 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7085 -1.4311 1.1489 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2847 -0.0903 -2.3222 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2612 2.1918 1.6044 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9375 0.9163 -2.8803 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1167 1.8893 2.8349 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8602 3.3727 0.8365 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3010 1.4280 -0.5251 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6939 1.8553 -0.8819 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9106 -1.7350 1.9485 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1043 -3.4808 1.8306 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3890 -3.2635 2.8725 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3040 -1.5246 2.5794 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3915 -1.4071 -0.4191 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5438 -3.1484 -0.6729 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1303 -1.9166 -0.2952 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4448 -3.2318 0.9056 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2784 -1.5373 1.2747 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4216 -3.4496 1.5552 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5898 -2.0518 2.6329 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8156 -0.5856 -1.8245 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5238 -0.3977 -2.1393 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6733 -4.2138 -0.6810 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3192 -4.8958 0.9223 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9607 -4.2149 -0.0931 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1466 0.4300 0.4453 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8676 0.6227 0.1153 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3366 2.1341 -1.7740 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6234 1.8983 -1.5244 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5902 3.3166 0.3544 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8337 -2.9583 -2.4718 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1830 -4.0579 -1.2515 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0901 -3.0919 -2.2689 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6792 3.8667 1.7867 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9709 2.1492 1.7663 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7886 3.6355 0.2385 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0560 1.9028 0.1001 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2531 4.3236 -1.3759 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1580 5.3131 -0.2138 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9755 4.6265 -1.6231 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2412 3.3629 2.6416 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6006 1.6480 2.5398 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6782 -2.4818 1.4560 H 1 0 0 0 0 0 0 0 0 0 0 0
5.6729 -1.3061 0.6463 H 1 0 0 0 0 0 0 0 0 0 0 0
4.7050 -0.7962 2.0409 H 1 0 0 0 0 0 0 0 0 0 0 0
0.3178 -0.7118 -3.2229 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6945 -0.2284 -1.8537 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3151 0.9657 -2.6111 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2809 1.3107 0.9539 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5902 1.9349 -2.6788 H 1 0 0 0 0 0 0 0 0 0 0 0
3.9941 0.9711 -3.1611 H 1 0 0 0 0 0 0 0 0 0 0 0
2.4226 0.5273 -3.7651 H 1 0 0 0 0 0 0 0 0 0 0 0
1.1522 2.7472 3.5146 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1431 1.6402 2.5450 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7092 1.0360 3.3870 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7561 4.3090 1.3951 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3870 3.4981 -0.1419 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9274 3.2099 0.6508 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4109 1.1145 -0.5198 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7765 1.9752 -1.9649 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9123 2.8150 -0.4052 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 14 1 0 0 0 0
2 24 1 0 0 0 0
2 33 1 0 0 0 0
3 33 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 12 1 0 0 0 0
5 7 1 0 0 0 0
5 35 1 0 0 0 0
5 36 1 0 0 0 0
6 10 1 0 0 0 0
6 37 1 0 0 0 0
6 38 1 0 0 0 0
7 9 1 0 0 0 0
7 39 1 0 0 0 0
7 40 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 18 1 0 0 0 0
8 41 1 0 0 0 0
9 42 1 0 0 0 0
9 43 1 0 0 0 0
10 13 1 0 0 0 0
10 44 1 0 0 0 0
10 45 1 0 0 0 0
11 15 1 0 0 0 0
11 46 1 0 0 0 0
11 47 1 0 0 0 0
12 48 1 0 0 0 0
12 49 1 0 0 0 0
12 50 1 0 0 0 0
13 14 2 0 0 0 0
13 19 1 0 0 0 0
14 21 1 0 0 0 0
15 16 1 0 0 0 0
15 51 1 0 0 0 0
15 52 1 0 0 0 0
16 17 1 0 0 0 0
16 53 1 0 0 0 0
16 54 1 0 0 0 0
17 20 1 0 0 0 0
17 25 1 0 0 0 0
17 55 1 0 0 0 0
18 56 1 0 0 0 0
18 57 1 0 0 0 0
18 58 1 0 0 0 0
19 24 2 0 0 0 0
19 27 1 0 0 0 0
20 22 1 0 0 0 0
20 59 1 0 0 0 0
20 60 1 0 0 0 0
21 23 2 0 0 0 0
21 28 1 0 0 0 0
22 26 1 0 0 0 0
22 61 1 0 0 0 0
22 62 1 0 0 0 0
23 24 1 0 0 0 0
23 30 1 0 0 0 0
25 63 1 0 0 0 0
25 64 1 0 0 0 0
25 65 1 0 0 0 0
26 29 1 0 0 0 0
26 66 1 0 0 0 0
26 67 1 0 0 0 0
27 68 1 0 0 0 0
27 69 1 0 0 0 0
27 70 1 0 0 0 0
28 71 1 0 0 0 0
28 72 1 0 0 0 0
28 73 1 0 0 0 0
29 31 1 0 0 0 0
29 32 1 0 0 0 0
29 74 1 0 0 0 0
30 75 1 0 0 0 0
30 76 1 0 0 0 0
30 77 1 0 0 0 0
31 78 1 0 0 0 0
31 79 1 0 0 0 0
31 80 1 0 0 0 0
32 81 1 0 0 0 0
32 82 1 0 0 0 0
32 83 1 0 0 0 0
33 34 1 0 0 0 0
34 84 1 0 0 0 0
34 85 1 0 0 0 0
34 86 1 0 0 0 0
M ISO 6 68 2 69 2 70 2 75 2 76 2 77 2
4. 国际命名与标识
4.1 IUPAC Name
[(2R)-2,8-dimethyl-5,7-bis(trideuteriomethyl)-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] acetate
4.2 InChl
InChI=1S/C31H52O3/c1-21(2)13-10-14-22(3)15-11-16-23(4)17-12-19-31(9)20-18-28-26(7)29(33-27(8)32)24(5)25(6)30(28)34-31/h21-23H,10-20H2,1-9H3/t22-,23-,31-/m1/s1/i5D3,7D3
4.3 InChlKey
ZAKOWWREFLAJOT-JALLZHECSA-N
4.4 Canonical SMILES
CC1=C(C(=C(C2=C1OC(CC2)(C)CCCC(C)CCCC(C)CCCC(C)C)C)OC(=O)C)C
4.5 lsomeric SMILES
[2H]C([2H])([2H])C1=C(C2=C(CC[C@@](O2)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C(=C1OC(=O)C)C([2H])([2H])[2H])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
