3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
78 79 0 1 0 0 0 0 0999 V2000
-3.2552 1.3703 -0.1257 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1192 -4.0346 -0.0561 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6451 2.2306 -1.1064 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2679 2.6750 -0.5910 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5740 1.5598 -2.4879 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3641 3.3037 0.8004 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9918 2.5279 1.5140 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0195 3.7125 1.3173 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3718 1.4219 2.3945 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8111 0.2440 -2.4281 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2658 0.1875 2.5572 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5520 3.4663 -1.2023 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6191 -0.4928 1.2270 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4641 -1.7850 1.3163 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2644 -0.5632 -1.2479 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9413 0.0379 -0.1802 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7821 -2.3576 -0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3057 3.0573 2.1008 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4937 -1.4031 -1.0490 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9823 -1.9349 -1.1928 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7151 -2.8026 2.1865 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3596 -0.7318 0.9092 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8837 -0.9279 -0.6084 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3929 -2.6988 -0.1002 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0848 -2.0979 0.9487 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6345 -0.0349 -1.6144 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2414 -2.6084 -2.3067 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5436 -2.8997 2.1220 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0322 0.3468 -1.1262 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8199 1.2316 -1.8896 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6108 1.8031 -0.5343 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8057 3.3797 -1.2933 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1159 2.2251 -3.2293 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5940 1.3439 -2.8361 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8768 2.6571 1.5177 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9528 4.2265 0.7522 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2257 2.1275 0.5230 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1142 4.2329 2.2746 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4649 4.4410 0.6277 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1381 1.8264 3.3870 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5713 1.0711 1.9644 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7335 0.4289 -2.3521 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9941 -0.2910 -3.3669 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7182 -0.5137 3.1964 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1831 0.4429 3.0987 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8266 3.8621 -0.2192 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0948 4.2632 -1.7980 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5063 3.2016 -1.6744 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6934 -0.7034 0.6757 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1829 0.2290 0.6302 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4096 -1.5511 1.8208 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8462 -2.6850 -0.5527 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3971 -3.2589 0.0372 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1666 3.4141 3.1269 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0806 2.2849 2.1087 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6903 3.8906 1.5026 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6055 -1.9292 -2.0063 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8404 -0.5515 -1.2593 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6945 -2.9655 1.8237 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6680 -2.4847 3.2321 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2325 -3.7682 2.1732 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8952 -0.2543 1.7266 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7944 -0.3871 0.3419 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5004 -1.8119 -0.4008 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7453 -0.5854 -2.5570 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8998 -2.7388 -3.1717 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8559 -3.5945 -2.0291 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3651 -2.0225 -2.6045 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9838 0.9192 -0.1937 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5550 0.9546 -1.8722 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6342 -0.5491 -0.9424 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5745 1.7600 -0.9618 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8872 1.0055 -2.4147 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3825 1.9210 -2.5290 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2287 -3.6928 1.8047 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6888 -3.3380 2.6478 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0840 -2.2814 2.8475 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4415 -4.4357 0.7655 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 16 1 0 0 0 0
2 24 1 0 0 0 0
2 78 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 12 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 8 1 0 0 0 0
6 35 1 0 0 0 0
6 36 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 18 1 0 0 0 0
7 37 1 0 0 0 0
8 38 1 0 0 0 0
8 39 1 0 0 0 0
9 11 1 0 0 0 0
9 40 1 0 0 0 0
9 41 1 0 0 0 0
10 15 1 0 0 0 0
10 42 1 0 0 0 0
10 43 1 0 0 0 0
11 13 1 0 0 0 0
11 44 1 0 0 0 0
11 45 1 0 0 0 0
12 46 1 0 0 0 0
12 47 1 0 0 0 0
12 48 1 0 0 0 0
13 14 1 0 0 0 0
13 49 1 0 0 0 0
13 50 1 0 0 0 0
14 17 1 0 0 0 0
14 21 1 0 0 0 0
14 51 1 0 0 0 0
15 16 2 0 0 0 0
15 20 1 0 0 0 0
16 22 1 0 0 0 0
17 19 1 0 0 0 0
17 52 1 0 0 0 0
17 53 1 0 0 0 0
18 54 1 0 0 0 0
18 55 1 0 0 0 0
18 56 1 0 0 0 0
19 23 1 0 0 0 0
19 57 1 0 0 0 0
19 58 1 0 0 0 0
20 24 2 0 0 0 0
20 27 1 0 0 0 0
21 59 1 0 0 0 0
21 60 1 0 0 0 0
21 61 1 0 0 0 0
22 25 2 0 0 0 0
22 62 1 0 0 0 0
23 26 1 0 0 0 0
23 63 1 0 0 0 0
23 64 1 0 0 0 0
24 25 1 0 0 0 0
25 28 1 0 0 0 0
26 29 1 0 0 0 0
26 30 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 75 1 0 0 0 0
28 76 1 0 0 0 0
28 77 1 0 0 0 0
29 69 1 0 0 0 0
29 70 1 0 0 0 0
29 71 1 0 0 0 0
30 72 1 0 0 0 0
30 73 1 0 0 0 0
30 74 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2,5,7-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol
4.2 InChl
InChI=1S/C28H48O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-24(6)27(29)23(5)19-26(25)30-28/h19-22,29H,8-18H2,1-7H3
4.3 InChlKey
WZVWUSABZGIQJZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC2=C(CCC(O2)(C)CCCC(C)CCCC(C)CCCC(C)C)C(=C1O)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
