3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 44 0 1 0 0 0 0 0999 V2000
0.1143 0.3038 -0.4171 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6473 2.3232 0.3837 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9013 -1.2357 0.0023 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4978 -0.2761 -0.8604 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8548 -0.9766 0.4894 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1920 0.3812 1.1561 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4420 0.7991 -0.4553 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7938 0.5264 -1.1748 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9011 1.2112 0.9571 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2592 0.9873 0.2175 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0784 -1.1843 -2.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0444 -1.9584 0.4245 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7139 -1.7482 1.1804 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8398 1.1721 0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1805 0.5343 0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2938 1.3236 -0.1857 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2719 -0.8283 0.2160 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5534 0.7244 -0.1912 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5314 -1.4277 0.2103 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6723 -0.6513 0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5144 0.3297 2.1988 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4674 1.6483 -1.1503 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6091 1.3782 -1.8387 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5589 -0.0922 -1.6566 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1752 0.9760 1.7423 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1079 2.2859 1.0121 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2580 0.5988 0.4422 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3089 2.0789 0.2882 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1893 -1.7692 -1.7457 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8447 -0.5975 -2.8965 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8746 -1.8878 -2.2654 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9312 -1.5687 -0.0791 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3580 -2.2440 1.4355 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7598 -2.8743 -0.1062 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3935 -2.5987 0.5687 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0533 -2.1441 2.1451 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8266 -1.1546 1.3985 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2138 2.3950 -0.3442 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4021 -1.4546 0.3864 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4383 1.3344 -0.3509 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6109 -2.5000 0.3680 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7966 -2.1907 0.1540 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 20 1 0 0 0 0
3 42 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 21 1 0 0 0 0
7 9 1 0 0 0 0
7 22 1 0 0 0 0
8 10 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
16 38 1 0 0 0 0
17 19 2 0 0 0 0
17 39 1 0 0 0 0
18 20 2 0 0 0 0
18 40 1 0 0 0 0
19 20 1 0 0 0 0
19 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-hydroxybenzoate
4.2 InChl
InChI=1S/C17H22O3/c1-16(2)12-8-9-17(16,3)14(10-12)20-15(19)11-4-6-13(18)7-5-11/h4-7,12,14,18H,8-10H2,1-3H3/t12-,14-,17+/m0/s1
4.3 InChlKey
WZBMPPVYPMMRNT-RVSPLBMKSA-N
4.4 Canonical SMILES
CC1(C2CCC1(C(C2)OC(=O)C3=CC=C(C=C3)O)C)C
4.5 lsomeric SMILES
C[C@]12CC[C@H](C1(C)C)C[C@@H]2OC(=O)C3=CC=C(C=C3)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
