3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 65 0 1 0 0 0 0 0999 V2000
-3.8850 3.0268 -0.7409 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.5016 -1.1348 0.3396 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0493 -0.3422 -2.7030 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2941 -2.7332 -3.0508 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6211 -1.8182 2.2314 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9368 -2.7182 0.5281 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1236 1.1190 -1.2131 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5868 0.3082 1.0816 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7782 -0.9807 1.3261 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1671 0.3991 -0.3757 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7775 1.6037 1.2623 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4513 2.6319 0.3459 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9673 -1.3470 0.0894 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7165 1.7816 -0.9021 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3830 -1.0056 2.0397 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7160 -1.7218 0.8317 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8233 -0.7587 -1.3591 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4062 -1.2750 -1.1758 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6857 -2.1115 1.8365 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5158 3.8042 0.0365 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7542 3.1762 0.9526 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6124 -1.6951 -2.3723 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5898 -1.2602 1.1456 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7752 -0.6176 0.5242 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7649 0.7441 0.2223 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9049 -1.3860 0.2426 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8843 1.3376 -0.3611 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0242 -0.7924 -0.3409 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5449 1.5567 0.5312 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0140 0.5693 -0.6427 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1145 1.6397 -0.3300 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4257 0.3459 1.7900 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2632 0.4333 -0.2977 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7387 1.4670 0.9397 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7549 1.9205 2.3108 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9477 -0.0301 2.2818 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3509 -1.5894 2.9687 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4735 2.2277 -1.5568 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7947 1.6805 -1.4897 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5977 -2.8038 0.9755 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5038 -1.6000 -1.1760 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1546 -3.0685 1.8958 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5540 -2.2553 1.1848 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0570 -1.8778 2.8405 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2756 4.3654 0.9463 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5706 3.4605 -0.3986 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9758 4.4963 -0.6774 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5535 3.7150 1.8854 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2424 3.8739 0.2627 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4762 2.3860 1.1796 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4729 -0.8506 -3.0551 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6225 -2.0668 -2.0886 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9787 -0.0638 -2.7698 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7570 -2.9712 -3.8257 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9076 -1.3860 -0.5640 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8565 1.5473 -0.3201 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0197 1.1920 1.4195 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7799 2.5967 0.7765 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7995 -3.0804 0.2627 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8893 2.1227 -0.9317 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5736 0.8284 0.2438 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6877 2.3823 0.3512 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
2 16 1 0 0 0 0
2 23 1 0 0 0 0
3 17 1 0 0 0 0
3 53 1 0 0 0 0
4 22 1 0 0 0 0
4 54 1 0 0 0 0
5 23 2 0 0 0 0
6 26 1 0 0 0 0
6 59 1 0 0 0 0
7 30 1 0 0 0 0
7 31 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 32 1 0 0 0 0
9 13 1 0 0 0 0
9 15 1 0 0 0 0
9 19 1 0 0 0 0
10 14 1 0 0 0 0
10 17 1 0 0 0 0
10 33 1 0 0 0 0
11 12 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 14 1 0 0 0 0
12 20 1 0 0 0 0
12 21 1 0 0 0 0
13 16 1 0 0 0 0
13 18 2 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 16 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 40 1 0 0 0 0
17 18 1 0 0 0 0
17 41 1 0 0 0 0
18 22 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
25 29 1 0 0 0 0
26 28 2 0 0 0 0
27 30 2 0 0 0 0
28 30 1 0 0 0 0
28 55 1 0 0 0 0
29 56 1 0 0 0 0
29 57 1 0 0 0 0
29 58 1 0 0 0 0
31 60 1 0 0 0 0
31 61 1 0 0 0 0
31 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,4S,7bR)-4-hydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]inden-2-yl] 3-chloro-6-hydroxy-4-methoxy-2-methylbenzoate
4.2 InChl
InChI=1S/C24H31ClO6/c1-11-18(15(27)6-16(30-5)20(11)25)22(29)31-17-9-24(4)14-8-23(2,3)7-12(14)21(28)13(10-26)19(17)24/h6,12,14,17,21,26-28H,7-10H2,1-5H3/t12?,14?,17-,21+,24-/m1/s1
4.3 InChlKey
OMAGQTXDHXASNM-QJXMSSHLSA-N
4.4 Canonical SMILES
CC1=C(C(=CC(=C1Cl)OC)O)C(=O)O[C@@H]2C[C@]3(C2=C([C@H](C4C3CC(C4)(C)C)O)CO)C
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
