3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 54 0 1 0 0 0 0 0999 V2000
6.5556 -1.0735 1.3275 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0857 -1.0187 -0.8998 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0191 -0.6857 0.4787 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8238 -2.1047 -0.0179 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8011 0.2403 0.4852 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6885 -1.1386 -0.7938 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5486 -0.1966 -0.3601 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5127 -2.5684 -0.5667 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3298 -1.7096 -0.1138 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3399 0.6709 0.1914 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1481 1.7176 0.2548 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9246 -0.5238 1.6843 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6705 0.0513 -1.8882 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9644 2.6127 0.6427 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6599 2.1629 0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0387 0.2510 -0.3462 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1415 0.6432 0.6295 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1068 3.0497 -0.6366 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5061 0.2408 0.1158 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8669 0.8211 -1.2290 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3921 -0.5409 0.7607 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7374 -0.9011 0.2616 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3385 -2.9066 0.5008 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4673 0.1785 1.5341 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3595 -0.7380 -1.7386 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7600 -1.3140 -0.7787 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5599 -2.6220 -1.6601 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3344 -3.5979 -0.2314 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1492 -1.8823 0.9553 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4510 -2.0842 -0.6470 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3053 0.4939 1.2776 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0108 2.0148 0.8611 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4423 1.8909 -0.7865 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3522 -0.6158 2.6131 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7127 -1.2851 1.7079 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4168 0.4531 1.6732 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8464 1.1012 -2.1375 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4653 -0.5207 -2.3628 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7474 -0.2460 -2.3992 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8450 2.5962 1.7339 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2038 3.6485 0.3733 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1020 -0.8347 -0.4547 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2061 0.6470 -1.3533 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1478 1.7229 0.8148 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9614 0.1641 1.6004 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0422 2.7936 -1.1155 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1947 4.0898 -0.7178 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5786 0.1381 -2.0342 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9295 1.0624 -1.3220 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3488 1.7736 -1.3888 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1370 -0.9201 1.7474 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4679 -1.3101 1.0554 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 52 1 0 0 0 0
2 22 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
3 12 1 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
4 23 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 24 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 13 1 0 0 0 0
8 9 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
10 31 1 0 0 0 0
11 14 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
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 18 2 0 0 0 0
16 17 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 19 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 20 1 0 0 0 0
19 21 2 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 22 1 0 0 0 0
21 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-5-[(1aR,3aR,4S,7aS,7bS)-3a,7b-dimethyl-5-methylidene-1,1a,2,3,4,6,7,7a-octahydrocyclopropa[a]naphthalen-4-yl]-3-methylpent-2-enoic acid
4.2 InChl
InChI=1S/C20H30O2/c1-13(11-18(21)22)5-7-16-14(2)6-8-17-19(16,3)10-9-15-12-20(15,17)4/h11,15-17H,2,5-10,12H2,1,3-4H3,(H,21,22)/b13-11+/t15-,16+,17-,19-,20+/m1/s1
4.3 InChlKey
PCLDEDSUWNZZDJ-BDBJVFIPSA-N
4.4 Canonical SMILES
CC(=CC(=O)O)CCC1C(=C)CCC2C1(CCC3C2(C3)C)C
4.5 lsomeric SMILES
C/C(=C\C(=O)O)/CC[C@H]1C(=C)CC[C@@H]2[C@@]1(CC[C@H]3[C@@]2(C3)C)C
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
