3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 48 0 1 0 0 0 0 0999 V2000
1.0973 -0.0774 0.4023 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3086 2.0932 0.4656 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4866 -1.1067 -0.2764 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4720 -0.7763 0.4453 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7738 -0.0309 0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0773 0.5470 -1.2400 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4325 0.3829 0.5164 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1429 -1.6335 -0.8098 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8336 1.2740 -0.6738 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5513 -0.7095 -1.9695 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5310 -1.6034 1.7158 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2763 1.0412 1.0092 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9883 -0.9295 -0.2864 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1299 0.8880 0.3891 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1860 0.2207 0.2668 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3015 0.9631 0.2205 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6643 0.4183 0.0897 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9007 -0.9064 0.4190 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6831 1.2425 -0.3599 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1911 -1.4211 0.2951 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9737 0.7278 -0.4837 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2278 -0.6040 -0.1561 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6983 1.1852 -1.8730 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5253 0.9263 1.4651 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0881 -1.9193 -0.8742 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7224 -2.5631 -0.8349 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1037 2.2782 -0.3291 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0540 1.3841 -1.4348 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3316 -1.1743 -2.5813 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7058 -0.4889 -2.6297 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7746 -0.9825 2.5841 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5679 -2.0867 1.9122 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2888 -2.3901 1.6445 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0931 1.6180 0.5598 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5220 1.7654 1.3227 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6631 0.5737 1.9219 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7780 -1.7617 -0.9612 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7888 -0.3420 -0.7510 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3886 -1.3667 0.6355 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1826 -0.8606 0.1958 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2373 2.0479 0.2693 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1300 -1.5720 0.7944 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5008 2.2817 -0.6204 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3774 -2.4590 0.5579 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7770 1.3691 -0.8361 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4797 -2.0416 -0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 14 1 0 0 0 0
2 14 2 0 0 0 0
3 22 1 0 0 0 0
3 46 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 11 1 0 0 0 0
5 6 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 23 1 0 0 0 0
7 9 1 0 0 0 0
7 24 1 0 0 0 0
8 10 1 0 0 0 0
8 25 1 0 0 0 0
8 26 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 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 3 0 0 0
15 40 1 0 0 0 0
16 17 1 0 0 0 0
16 41 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 20 1 0 0 0 0
18 42 1 0 0 0 0
19 21 2 0 0 0 0
19 43 1 0 0 0 0
20 22 2 0 0 0 0
20 44 1 0 0 0 0
21 22 1 0 0 0 0
21 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3-(4-hydroxyphenyl)prop-2-enoate
4.2 InChl
InChI=1S/C19H24O3/c1-18(2)14-10-11-19(18,3)16(12-14)22-17(21)9-6-13-4-7-15(20)8-5-13/h4-9,14,16,20H,10-12H2,1-3H3/t14-,16+,19+/m0/s1
4.3 InChlKey
QDCGSCBAIQIGDY-ZSZQSSIHSA-N
4.4 Canonical SMILES
C[C@]12CC[C@H](C1(C)C)C[C@H]2OC(=O)C=CC3=CC=C(C=C3)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
