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
-0.8808 1.3268 -0.1843 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2994 -1.5632 -1.7998 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9779 2.2669 0.9022 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4544 2.4549 1.4239 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8546 1.7288 2.0447 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4632 2.5450 0.2773 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9690 2.7900 -0.2906 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8836 2.7654 0.8088 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2530 1.3801 1.5547 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0330 1.4541 -1.0616 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3205 0.2398 -0.1714 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4775 3.6122 0.3540 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1734 0.6085 0.2710 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4031 -1.0826 -0.9469 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6244 -2.3621 -0.1068 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0150 0.6329 -0.5145 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5651 -2.5038 1.0064 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7017 3.9762 -1.2245 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2830 -0.1249 -0.1705 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1072 -2.5900 0.5355 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9584 -0.0960 -1.7060 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6215 -3.5740 -1.0475 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0556 -2.6740 1.6487 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2270 -0.8438 -1.3648 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 -2.6788 1.1821 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0637 -0.8322 -2.1304 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5476 -0.1584 0.6312 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7208 -0.1093 -2.5437 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3967 -2.7051 2.3517 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6612 -3.8834 0.2707 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5205 3.3338 2.0768 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7384 1.5874 2.0352 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9147 2.4468 2.8711 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4011 0.8118 2.4467 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1953 3.3636 -0.3950 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4410 1.6172 -0.3010 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9372 2.9562 0.1992 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1258 2.0070 1.5614 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9107 3.7224 1.3473 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8400 2.2919 1.3963 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7457 0.7942 2.3388 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8343 1.5299 -1.8086 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1129 1.2880 -1.6333 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5204 0.1548 0.5673 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2563 0.3964 0.3777 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8698 3.9651 -0.4848 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4934 3.5324 -0.0468 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4831 4.3843 1.1306 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4949 -1.1908 -1.5536 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2280 -1.0006 -1.6676 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6096 -2.2991 0.3723 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7908 -3.4135 1.5791 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6681 -1.6816 1.7239 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8152 3.8219 -1.8470 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5765 4.9069 -0.6614 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5504 4.1132 -1.9038 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8670 -1.7168 -0.0808 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0088 -3.4696 -0.1081 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7006 -3.6387 -1.6354 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7331 -4.5045 -0.4811 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4584 -3.5117 -1.7517 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2506 -3.5709 2.2508 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1996 -1.8179 2.3208 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5961 -1.7655 0.6061 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0200 -1.3976 -3.0582 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4185 -0.7997 1.5093 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4028 -0.5390 0.0639 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8316 0.8477 0.9577 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4619 0.9073 -2.8581 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1154 -0.5350 -1.9788 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8447 -0.7108 -3.4505 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2738 -3.6116 2.9538 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4308 -2.6708 1.9928 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2411 -1.8406 3.0053 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3783 -4.8218 0.7595 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1049 -3.7998 -0.6678 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7216 -3.9506 0.0028 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0745 -1.9932 -2.6426 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 9 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 10 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 13 1 0 0 0 0
9 40 1 0 0 0 0
9 41 1 0 0 0 0
10 11 1 0 0 0 0
10 42 1 0 0 0 0
10 43 1 0 0 0 0
11 14 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 16 2 0 0 0 0
13 19 1 0 0 0 0
14 15 1 0 0 0 0
14 49 1 0 0 0 0
14 50 1 0 0 0 0
15 17 1 0 0 0 0
15 22 1 0 0 0 0
15 51 1 0 0 0 0
16 21 1 0 0 0 0
17 20 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 24 2 0 0 0 0
19 27 1 0 0 0 0
20 23 1 0 0 0 0
20 57 1 0 0 0 0
20 58 1 0 0 0 0
21 26 2 0 0 0 0
21 28 1 0 0 0 0
22 59 1 0 0 0 0
22 60 1 0 0 0 0
22 61 1 0 0 0 0
23 25 1 0 0 0 0
23 62 1 0 0 0 0
23 63 1 0 0 0 0
24 26 1 0 0 0 0
25 29 1 0 0 0 0
25 30 1 0 0 0 0
25 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 69 1 0 0 0 0
28 70 1 0 0 0 0
28 71 1 0 0 0 0
29 72 1 0 0 0 0
29 73 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
4. 国际命名与标识
4.1 IUPAC Name
(2R)-2,5,8-trimethyl-2-[(4R,8R)-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)26(29)19-23(5)27(25)30-28/h19-22,29H,8-18H2,1-7H3/t21-,22-,28-/m1/s1
4.3 InChlKey
WGVKWNUPNGFDFJ-DQCZWYHMSA-N
4.4 Canonical SMILES
CC1=CC(=C(C2=C1OC(CC2)(C)CCCC(C)CCCC(C)CCCC(C)C)C)O
4.5 lsomeric SMILES
CC1=CC(=C(C2=C1O[C@](CC2)(C)CCC[C@H](C)CCC[C@H](C)CCCC(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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 红花 |
Safflower |
Flos Carthami |
| 麻风树 |
Leprous Tree |
Jatropha curcas |
| 桑叶 |
Mulberry Leaf |
Folium Mori |
| 西河柳 |
Chinese Tamarisk Twig |
Cacumen Tamaricis |
7. 相关靶点
8. 相关疾病
