3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
71 74 0 1 0 0 0 0 0999 V2000
-1.5605 1.3089 1.8548 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6804 -1.7669 -1.7969 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6761 0.4799 -0.4349 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9104 -2.1413 -2.9515 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2869 2.5042 1.2522 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8661 -0.8991 -0.9194 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5279 -1.8185 0.0792 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3696 -1.0915 -0.9341 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1868 0.3492 -0.4247 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6645 0.4293 -0.7270 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7664 1.6356 -1.0537 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3954 -0.0822 -0.5191 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3952 1.9090 -0.4113 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6171 2.6656 -0.9356 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3319 -3.2833 -0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5930 -1.4463 1.5220 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1453 -0.4864 0.1979 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9220 1.1025 0.3170 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0928 2.0942 -0.4701 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2689 0.1381 -2.1883 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3374 -0.3298 1.6588 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6328 -0.2270 0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5531 3.3427 -0.6652 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2784 -1.3199 2.6713 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2614 0.6660 0.8761 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3220 -0.8898 -0.9713 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0496 -2.7792 2.2749 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3119 -1.0669 4.0619 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6269 0.9046 0.7199 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6875 -0.6511 -1.1274 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3399 0.2460 -0.2818 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4326 -1.3399 -2.1757 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3089 1.8433 1.6041 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3623 -1.3442 -1.7682 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7670 -1.6853 -1.7544 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3399 0.5333 0.6301 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9527 1.4477 -2.1212 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8829 0.2972 -1.4270 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1790 -0.6114 0.0380 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3462 2.1324 0.6550 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5209 2.2975 -0.8693 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4036 3.0898 -1.9243 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8441 3.5039 -0.2679 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3614 -3.5613 -1.1897 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1150 -3.8547 0.3800 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3619 -3.6058 0.2616 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0086 -2.1531 2.1205 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6259 -1.5880 1.8669 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2995 -0.4666 1.8720 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0673 -1.5233 -0.0917 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8420 1.6115 0.6428 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4417 0.8687 1.2578 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9386 0.6653 -2.8785 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3682 -0.9178 -2.4507 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7275 0.5047 -2.4506 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4247 0.6776 2.0668 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3570 -0.6741 1.6715 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9981 4.0695 -1.2488 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5050 3.6683 -0.2587 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3591 -1.1604 2.7473 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5675 -3.0321 1.3454 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0090 -3.0146 2.1569 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4476 -3.4484 3.0464 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1386 -1.7357 4.8031 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1201 -0.0378 4.3839 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3948 -1.2306 4.0738 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9819 2.1569 2.0674 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3104 -2.3187 -2.2832 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5095 -1.1214 -2.2630 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9094 1.9614 2.6247 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0207 1.0263 0.2883 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
1 67 1 0 0 0 0
2 26 1 0 0 0 0
2 68 1 0 0 0 0
3 31 1 0 0 0 0
3 71 1 0 0 0 0
4 32 2 0 0 0 0
5 33 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 34 1 0 0 0 0
7 8 1 0 0 0 0
7 15 1 0 0 0 0
7 16 1 0 0 0 0
8 12 1 0 0 0 0
8 35 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 36 1 0 0 0 0
10 13 1 0 0 0 0
10 17 1 0 0 0 0
10 20 1 0 0 0 0
11 14 1 0 0 0 0
11 19 1 0 0 0 0
11 37 1 0 0 0 0
12 18 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 14 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
16 49 1 0 0 0 0
17 21 1 0 0 0 0
17 22 1 0 0 0 0
17 50 1 0 0 0 0
18 19 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
19 23 2 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 24 1 0 0 0 0
21 56 1 0 0 0 0
21 57 1 0 0 0 0
22 25 2 0 0 0 0
22 26 1 0 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
24 27 1 0 0 0 0
24 28 1 0 0 0 0
24 60 1 0 0 0 0
25 29 1 0 0 0 0
26 30 2 0 0 0 0
27 61 1 0 0 0 0
27 62 1 0 0 0 0
27 63 1 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 31 2 0 0 0 0
29 33 1 0 0 0 0
30 31 1 0 0 0 0
30 32 1 0 0 0 0
32 69 1 0 0 0 0
33 70 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[(1R)-1-[(1aR,4aR,7S,7aR,7bR)-1,1,7-trimethyl-4-methylidene-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/C28H38O5/c1-14(2)11-20(21-25(32)17(12-29)24(31)18(13-30)26(21)33)28(6)10-9-16-15(3)7-8-19-23(22(16)28)27(19,4)5/h12-14,16,19-20,22-23,31-33H,3,7-11H2,1-2,4-6H3/t16-,19+,20-,22+,23+,28+/m0/s1
4.3 InChlKey
IEWHEHWXBLPFER-HUCVFKCKSA-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)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)CCC3=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
