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
4.2854 3.3177 0.1637 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8318 -2.2162 -0.3955 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4010 2.4136 0.6946 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6390 0.6649 -0.6656 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4775 3.8645 0.5228 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7715 -1.9951 -0.7224 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0593 -0.7809 -1.2603 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4703 -2.1353 -0.7448 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4929 -1.0367 -0.8693 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2167 0.1366 -0.4172 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7567 1.5859 -0.5298 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6997 0.2051 -0.8036 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0856 -0.3896 0.3443 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9095 1.9546 0.4416 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5030 2.4604 -0.4290 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4777 1.6705 -1.2287 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1967 1.1289 0.1842 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0232 -2.4906 0.6342 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5216 -3.3148 -1.6562 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1534 -0.1075 0.4461 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2454 -0.7446 -1.9205 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5249 1.9040 1.9283 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1723 -1.5295 0.9598 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6285 0.1004 0.1468 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5940 -1.9697 2.2261 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3910 -0.9787 -0.2616 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1731 1.3635 0.2902 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1111 -1.8911 2.0481 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1941 -3.4007 2.5978 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7453 -0.7879 -0.5359 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5275 1.5540 0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3135 0.4784 -0.3974 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1213 2.8786 0.1614 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5673 -1.9131 -0.9676 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9104 -0.6384 -2.3242 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2120 -1.0942 -1.6800 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3063 -0.0870 0.6364 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1456 1.7388 -1.5495 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1036 -0.7896 0.4422 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6065 -0.6206 1.2940 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6675 3.4536 -0.8589 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1744 2.5885 0.6050 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5195 2.0869 -1.2788 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7962 1.7515 -2.2813 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9779 1.4856 0.8703 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5798 1.3664 -0.8182 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9923 -1.7265 1.4042 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1197 -3.1000 0.6074 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7777 -3.1865 1.0332 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8518 -3.0334 -2.6622 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2188 -4.0696 -1.2774 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5325 -3.7753 -1.7506 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1197 0.5709 1.2672 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8137 -0.5335 -2.8357 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4151 -1.8032 -1.7174 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7903 -0.5901 -2.2334 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7422 2.6332 2.1613 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1883 0.9192 2.2588 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3795 2.1868 2.5551 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1518 -1.4331 1.3919 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2266 -2.3230 0.2170 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9982 3.5680 0.7761 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3153 -1.3100 3.0589 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5522 -0.8952 2.0604 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6014 -2.6884 1.4855 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4813 -2.1957 3.0472 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7059 -3.7254 3.5100 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8828 -3.4680 2.7839 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4466 -4.1064 1.7990 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2587 -2.7122 -1.1095 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9444 3.1678 0.9659 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1947 2.9837 -0.0660 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0857 -2.7307 -1.5234 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0326 -0.1315 -1.0545 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 62 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 18 1 0 0 0 0
8 19 1 0 0 0 0
9 13 1 0 0 0 0
9 36 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 37 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
11 38 1 0 0 0 0
12 16 1 0 0 0 0
12 20 1 0 0 0 0
12 21 1 0 0 0 0
13 17 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 17 1 0 0 0 0
14 22 1 0 0 0 0
15 16 1 0 0 0 0
15 41 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
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
20 23 1 0 0 0 0
20 24 1 0 0 0 0
20 53 1 0 0 0 0
21 54 1 0 0 0 0
21 55 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 60 1 0 0 0 0
23 61 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-[(1S)-1-[(1aR,4R,4aR,7S,7aS,7bR)-4-hydroxy-1,1,4,7-tetramethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-yl]-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde
4.2 InChl
InChI=1S/C28H40O6/c1-14(2)11-19(20-24(32)15(12-29)23(31)16(13-30)25(20)33)27(5)9-7-18-22(27)21-17(26(21,3)4)8-10-28(18,6)34/h12-14,17-19,21-22,31-34H,7-11H2,1-6H3/t17-,18-,19-,21-,22-,27-,28-/m1/s1
4.3 InChlKey
IBLPTYJTKWQCDX-NGLILROZSA-N
4.4 Canonical SMILES
CC(C)CC(C1=C(C(=C(C(=C1O)C=O)O)C=O)O)C2(CCC3C2C4C(C4(C)C)CCC3(C)O)C
4.5 lsomeric SMILES
CC(C)C[C@H](C1=C(C(=C(C(=C1O)C=O)O)C=O)O)[C@]2(CC[C@@H]3[C@@H]2[C@H]4[C@H](C4(C)C)CC[C@@]3(C)O)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
