3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 52 0 1 0 0 0 0 0999 V2000
2.8471 2.4887 0.4685 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0923 0.6403 0.4665 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0417 -0.3063 -0.9561 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5312 -0.2741 0.5435 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0576 0.0517 0.7715 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5377 -0.4007 -0.9926 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5334 0.9708 -1.6832 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4562 1.3072 -0.0633 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0181 -1.5073 1.3259 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0367 1.2196 -1.5315 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5633 -1.5378 -1.7531 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5055 -1.6461 1.2520 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0097 -1.5866 -0.1646 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0105 -1.1139 0.4338 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2931 0.3598 2.2771 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2956 0.8605 -0.5478 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8049 -2.5404 -0.6738 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7687 0.6921 -0.7499 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7220 0.7609 0.1949 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5293 0.9636 1.6644 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1230 0.5980 -0.2823 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0107 0.5828 0.9973 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8181 -0.5707 -2.0439 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0283 1.8582 -1.2900 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2802 0.9202 -2.7496 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5408 1.4604 -0.0044 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2873 -1.4319 2.3844 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4849 -2.4261 0.9557 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6127 0.4476 -2.0498 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2725 2.1655 -2.0359 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3857 -2.4854 -1.2380 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6255 -1.4868 -1.9845 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0603 -1.6054 -2.7261 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9706 -0.8437 1.8356 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7977 -2.5853 1.7375 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0310 -0.8808 0.7633 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7200 -2.0393 0.9402 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0854 -1.3201 -0.6321 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5704 1.0886 2.6598 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2190 -0.5406 2.8957 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2953 0.7750 2.4376 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0127 1.7117 -1.1761 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0406 1.1456 0.4743 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1872 3.2483 -0.0344 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1539 -2.4963 -1.7000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1254 -3.3865 -0.0754 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0636 0.5370 -1.7875 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0857 1.8456 1.9997 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4884 1.1130 1.9558 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9011 0.0937 2.2163 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2510 0.4352 -1.3659 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 44 1 0 0 0 0
2 21 2 0 0 0 0
3 4 1 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
3 11 1 0 0 0 0
4 5 1 0 0 0 0
4 9 1 0 0 0 0
4 22 1 0 0 0 0
5 8 1 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
6 13 1 0 0 0 0
6 16 1 0 0 0 0
6 23 1 0 0 0 0
7 10 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 10 1 0 0 0 0
8 26 1 0 0 0 0
9 12 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 13 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 17 2 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 18 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 19 2 3 0 0 0
18 47 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-(6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-2-methylbut-2-enal
4.2 InChl
InChI=1S/C19H30O2/c1-13(12-20)6-8-15-14(2)7-9-16-18(3,4)17(21)10-11-19(15,16)5/h6,12,15-17,21H,2,7-11H2,1,3-5H3
4.3 InChlKey
VIBIHOWJZCXZNF-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1C(=C)CCC2C1(CCC(C2(C)C)O)C)C=O
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
