3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
74 77 0 1 0 0 0 0 0999 V2000
3.1103 -3.1350 -0.9399 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3611 1.5971 -1.6720 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4909 -1.3319 1.9273 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5946 -0.6263 -1.6414 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7604 -2.4680 1.8562 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9890 1.4478 -3.7784 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4388 -0.4497 -0.0147 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8372 0.9830 0.2472 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1100 0.3722 -1.0954 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9803 -0.8394 -0.1988 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9909 0.1908 0.4384 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7993 2.0412 0.4290 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4055 1.6192 -0.0331 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6556 -2.3258 0.1617 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5457 -0.1007 -0.1242 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5300 0.0256 -1.4034 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3780 0.8738 -2.2933 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1346 -2.5603 0.3124 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3089 -1.5782 -0.5090 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0358 0.1580 1.9845 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5916 0.4088 0.7712 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3638 -2.9039 1.3947 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3732 1.9013 1.1094 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9367 0.1308 0.1227 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3557 2.4974 2.1407 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2475 0.7483 -1.0752 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8189 -0.7336 0.7453 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0027 3.9655 2.3986 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3521 1.7293 3.4634 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4826 0.4926 -1.6709 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0539 -0.9894 0.1496 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3859 -0.3761 -1.0584 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9984 -1.8978 0.7907 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8294 1.1336 -2.9347 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0430 -1.2006 0.4723 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6857 1.1574 0.9005 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7900 -0.8204 -1.2750 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1054 2.9535 -0.0961 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7592 2.3060 1.4928 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3338 1.6772 -1.1211 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7638 2.4390 0.2672 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5012 0.4226 -1.0861 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0538 0.8866 -1.8330 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0877 -0.2852 -0.5126 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5785 -0.7995 -2.1226 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8850 0.5370 -3.2074 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3496 0.5528 -2.4374 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4059 1.9687 -2.3320 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8248 -2.4797 1.3605 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8843 -3.5802 -0.0072 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7333 -1.8985 -0.4763 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5947 -1.7042 -1.5633 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0624 -0.0337 2.3208 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7783 1.0785 2.5041 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4379 -0.6500 2.4121 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4857 -0.1349 1.7047 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4413 -3.0218 1.2442 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1951 -2.3123 2.2963 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9982 -3.9193 1.5955 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0647 -2.9841 -1.0504 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5696 2.0912 1.5922 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3998 2.5302 0.2146 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3721 2.4732 1.7293 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0088 4.0652 2.8484 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0128 4.5382 1.4651 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7283 4.4269 3.0770 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7982 2.3335 4.2619 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3389 1.4639 3.7800 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9544 0.8261 3.4086 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7613 2.0392 -2.4366 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8988 -0.8016 2.4703 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9625 -2.0705 0.2852 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8969 1.3270 -3.1303 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5333 -0.5114 -2.6032 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 60 1 0 0 0 0
2 26 1 0 0 0 0
2 70 1 0 0 0 0
3 27 1 0 0 0 0
3 71 1 0 0 0 0
4 32 1 0 0 0 0
4 74 1 0 0 0 0
5 33 2 0 0 0 0
6 34 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 35 1 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 36 1 0 0 0 0
9 16 1 0 0 0 0
9 17 1 0 0 0 0
10 11 1 0 0 0 0
10 14 1 0 0 0 0
10 37 1 0 0 0 0
11 13 1 0 0 0 0
11 15 1 0 0 0 0
11 20 1 0 0 0 0
12 13 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 18 1 0 0 0 0
14 22 1 0 0 0 0
15 19 1 0 0 0 0
15 21 1 0 0 0 0
15 42 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 19 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
20 55 1 0 0 0 0
21 23 1 0 0 0 0
21 24 1 0 0 0 0
21 56 1 0 0 0 0
22 57 1 0 0 0 0
22 58 1 0 0 0 0
22 59 1 0 0 0 0
23 25 1 0 0 0 0
23 61 1 0 0 0 0
23 62 1 0 0 0 0
24 26 2 0 0 0 0
24 27 1 0 0 0 0
25 28 1 0 0 0 0
25 29 1 0 0 0 0
25 63 1 0 0 0 0
26 30 1 0 0 0 0
27 31 2 0 0 0 0
28 64 1 0 0 0 0
28 65 1 0 0 0 0
28 66 1 0 0 0 0
29 67 1 0 0 0 0
29 68 1 0 0 0 0
29 69 1 0 0 0 0
30 32 2 0 0 0 0
30 34 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
33 72 1 0 0 0 0
34 73 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[(1R)-1-[(1aS,3aS,4S,7R,7aR,7bS)-7-hydroxy-1,1,3a,7-tetramethyl-1a,2,3,4,5,6,7a,7b-octahydrocyclopropa[a]naphthalen-4-yl]-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde
4.2 InChl
InChI=1S/C28H40O6/c1-14(2)11-15(20-23(32)16(12-29)22(31)17(13-30)24(20)33)18-8-10-28(6,34)25-21-19(26(21,3)4)7-9-27(18,25)5/h12-15,18-19,21,25,31-34H,7-11H2,1-6H3/t15-,18+,19+,21+,25-,27+,28-/m1/s1
4.3 InChlKey
HWFSHYBHNVCQPE-XRTAJGAOSA-N
4.4 Canonical SMILES
CC(C)CC(C1CCC(C2C1(CCC3C2C3(C)C)C)(C)O)C4=C(C(=C(C(=C4O)C=O)O)C=O)O
4.5 lsomeric SMILES
CC(C)C[C@H]([C@@H]1CC[C@@]([C@H]2[C@]1(CC[C@H]3[C@@H]2C3(C)C)C)(C)O)C4=C(C(=C(C(=C4O)C=O)O)C=O)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
