3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 48 0 1 0 0 0 0 0999 V2000
-0.5357 2.3348 -1.3673 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0418 -2.1366 0.2925 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8281 0.8796 0.6779 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2555 0.2402 -0.6169 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1859 -0.1824 1.7285 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1078 -1.2827 1.1930 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9348 -1.0557 -1.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7769 -1.7364 -0.2046 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2619 0.1015 -0.5390 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0143 1.7511 0.3628 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0741 1.1653 -0.9215 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8253 -1.0879 -0.0861 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4514 -2.9960 -0.6632 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2162 2.9408 1.2536 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0307 -0.1515 -0.3975 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4614 1.0384 -0.8507 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2126 -1.2148 -0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8433 1.4790 -0.6558 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5141 -0.2876 -0.3227 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0706 0.1549 1.0378 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5860 0.0460 1.0949 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0594 1.5331 1.1142 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4496 0.8924 -1.4799 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2602 -0.6440 2.0949 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6503 0.2783 2.6094 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0530 -2.1363 1.8797 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1473 -0.9330 1.2109 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7326 -1.4282 -2.0034 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1813 -3.2594 -1.6911 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1678 -3.8346 -0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5392 -2.8788 -0.6240 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3511 3.6096 1.1973 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3459 2.6264 2.2939 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1011 3.5211 0.9715 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0937 1.8714 -1.1485 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6578 -2.1413 0.3398 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6883 2.1359 -0.8476 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7667 0.6449 -1.3354 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9793 0.3023 -1.1233 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8021 -1.3283 -0.5206 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6360 -0.4580 1.8370 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7799 1.1927 1.2422 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3497 2.4646 -0.9929 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6102 -2.8719 0.5787 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0530 0.6787 0.3335 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9106 -0.9864 0.9308 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9529 0.3663 2.0750 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 43 1 0 0 0 0
2 12 1 0 0 0 0
2 44 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 22 1 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
4 23 1 0 0 0 0
5 6 1 0 0 0 0
5 24 1 0 0 0 0
5 25 1 0 0 0 0
6 8 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 8 2 0 0 0 0
7 28 1 0 0 0 0
8 13 1 0 0 0 0
9 11 2 0 0 0 0
9 12 1 0 0 0 0
10 14 1 0 0 0 0
10 18 2 0 0 0 0
11 16 1 0 0 0 0
12 17 2 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
15 19 1 0 0 0 0
16 35 1 0 0 0 0
17 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
19 20 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
20 21 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylbenzene-1,3-diol
4.2 InChl
InChI=1S/C19H26O2/c1-5-6-14-10-17(20)19(18(21)11-14)16-9-13(4)7-8-15(16)12(2)3/h9-11,15-16,20-21H,2,5-8H2,1,3-4H3/t15-,16+/m0/s1
4.3 InChlKey
REOZWEGFPHTFEI-JKSUJKDBSA-N
4.4 Canonical SMILES
CCCC1=CC(=C(C(=C1)O)C2C=C(CCC2C(=C)C)C)O
4.5 lsomeric SMILES
CCCC1=CC(=C(C(=C1)O)[C@@H]2C=C(CC[C@H]2C(=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
