3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 66 0 1 0 0 0 0 0999 V2000
3.7688 0.8387 -1.2615 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7052 -3.0538 1.3175 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5404 0.7103 0.8413 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0742 0.4863 0.9149 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8139 -0.5243 0.2684 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6236 -0.1304 -0.3608 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4803 -1.5219 -0.3631 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9720 -1.4824 -0.6151 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3111 -0.5494 0.4431 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0674 1.0255 2.2774 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2507 1.9380 -0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6120 0.0892 -0.7492 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8393 -2.7915 -0.8661 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1084 -0.0075 -0.6203 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3615 2.0573 -0.6028 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8417 2.0972 -0.6798 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1692 0.9374 0.0588 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3281 0.9472 -0.0775 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4946 -1.2640 -1.1797 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9506 3.2091 -1.4260 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7903 2.2062 0.8380 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4950 -0.0854 -0.5651 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5016 1.2816 1.4862 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8782 0.0763 0.7678 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8539 -1.2418 -1.2628 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6234 -0.9275 1.3981 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9807 -2.0817 0.6993 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5960 -2.2385 -0.6305 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5945 1.4311 1.1170 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3143 -0.1799 1.7557 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4462 0.5373 -1.2122 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7097 -0.2546 -0.2815 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1833 -1.7721 -1.6517 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4458 -2.2354 0.0279 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9967 -0.0539 1.3652 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9571 -1.5766 0.5889 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0607 1.4551 2.3092 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7259 1.7664 2.7475 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0797 0.1294 2.9087 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9533 2.7519 0.1655 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2536 2.3506 0.1306 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3399 1.7038 -1.1170 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8689 1.1466 -0.8439 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9352 -0.3702 -1.6918 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7484 -2.7827 -0.8629 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1364 -2.9740 -1.9051 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1723 -3.6419 -0.2620 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4592 3.0502 -0.2889 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5324 2.0467 -1.7336 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5929 -0.0178 -0.2587 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3817 1.0123 1.1325 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8191 1.8378 0.3128 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3518 -2.0029 -0.3849 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1447 -1.7140 -1.9383 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4598 -1.0820 -1.6822 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6492 3.1334 -2.4774 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6368 4.1883 -1.0476 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0466 3.1730 -1.4178 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5035 3.1118 1.3672 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7961 1.4135 2.5203 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5576 -1.3724 -2.3004 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9298 -0.8167 2.4363 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8676 -3.1322 -1.1858 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8624 -3.7784 0.6878 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 22 1 0 0 0 0
2 27 1 0 0 0 0
2 64 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 10 1 0 0 0 0
3 11 1 0 0 0 0
4 6 1 0 0 0 0
4 29 1 0 0 0 0
4 30 1 0 0 0 0
5 7 2 0 0 0 0
5 9 1 0 0 0 0
6 8 1 0 0 0 0
6 31 1 0 0 0 0
6 32 1 0 0 0 0
7 8 1 0 0 0 0
7 13 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 12 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
11 42 1 0 0 0 0
12 14 1 0 0 0 0
12 43 1 0 0 0 0
12 44 1 0 0 0 0
13 45 1 0 0 0 0
13 46 1 0 0 0 0
13 47 1 0 0 0 0
14 18 2 0 0 0 0
14 19 1 0 0 0 0
15 16 1 0 0 0 0
15 20 1 0 0 0 0
15 21 1 0 0 0 0
16 17 1 0 0 0 0
16 48 1 0 0 0 0
16 49 1 0 0 0 0
17 18 1 0 0 0 0
17 50 1 0 0 0 0
17 51 1 0 0 0 0
18 52 1 0 0 0 0
19 53 1 0 0 0 0
19 54 1 0 0 0 0
19 55 1 0 0 0 0
20 56 1 0 0 0 0
20 57 1 0 0 0 0
20 58 1 0 0 0 0
21 23 2 0 0 0 0
21 59 1 0 0 0 0
22 24 2 0 0 0 0
22 25 1 0 0 0 0
23 24 1 0 0 0 0
23 60 1 0 0 0 0
24 26 1 0 0 0 0
25 28 2 0 0 0 0
25 61 1 0 0 0 0
26 27 2 0 0 0 0
26 62 1 0 0 0 0
27 28 1 0 0 0 0
28 63 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-methyl-2-[(E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enyl]chromen-6-ol
4.2 InChl
InChI=1S/C26H36O2/c1-19(10-12-23-20(2)9-7-15-25(23,3)4)8-6-16-26(5)17-14-21-18-22(27)11-13-24(21)28-26/h8,11,13-14,17-18,27H,6-7,9-10,12,15-16H2,1-5H3/b19-8+/t26-/m0/s1
4.3 InChlKey
UFEWOJKSIUDTNQ-JGHQTMEMSA-N
4.4 Canonical SMILES
CC1=C(C(CCC1)(C)C)CC/C(=C/CC[C@]2(C=CC3=C(O2)C=CC(=C3)O)C)/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
