3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
70 74 0 1 0 0 0 0 0999 V2000
-0.2161 1.8218 -0.8694 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7422 1.6800 -1.9869 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4650 -1.9359 2.5323 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9404 1.8063 1.3992 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6810 -3.3121 -0.0102 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3904 1.9771 -0.3912 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5375 -1.1398 0.7542 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8633 1.6477 2.4119 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2605 -0.5257 -1.2677 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2643 -1.2018 0.0581 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8352 -1.3785 0.1647 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5918 0.6914 -1.7013 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5465 -0.0332 -0.2410 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0971 0.4568 -1.6323 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4994 0.2684 -0.9742 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0858 1.5616 -0.3604 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1049 -0.0448 -0.0417 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3965 -1.4795 -2.4654 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5479 -2.4828 0.3620 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1855 2.5036 -0.8207 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8068 0.2421 -1.2671 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3287 -2.6078 -0.6237 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2471 -1.6096 1.6420 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4298 1.5961 -0.9706 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5125 -0.7930 1.2054 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6811 -1.4749 1.9983 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9188 -0.5376 -1.2478 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5712 1.3598 0.2759 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6189 -0.8213 -1.9166 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0191 -2.1921 0.4069 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2588 1.5626 0.2547 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6497 1.3339 0.3298 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8237 1.7478 1.5425 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9709 1.3957 1.6659 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2901 3.1301 1.8156 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1085 -3.2122 -0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0241 -0.5148 0.8845 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3376 1.0033 -2.7257 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1467 0.7139 0.4619 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3824 -0.2810 -2.3896 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0219 1.4996 0.7296 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0044 -2.3611 -2.2552 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5753 -1.8328 -2.8163 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8645 -0.9750 -3.3203 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3577 -3.2487 -0.3960 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2868 -2.9210 1.3280 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3203 3.3508 -0.1394 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9189 2.9357 -1.7956 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3724 -2.8529 -0.4065 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2477 -2.4743 -1.7027 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7783 -3.5132 -0.3506 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0232 1.9480 -1.8233 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5605 -0.7488 1.4998 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0272 -1.9457 2.9110 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9930 -0.5627 -1.0221 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8046 0.1122 -2.1220 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6408 -1.5473 -1.5572 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4612 1.9113 -2.8885 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5389 -1.0034 -1.3598 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9237 -0.4731 -2.9107 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0812 -1.7527 -2.0750 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3373 1.1462 -0.4825 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8686 1.9515 2.0030 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8923 1.2874 2.2191 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7209 3.3633 2.7194 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3577 3.1841 2.0486 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0262 3.8530 1.0378 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4630 -3.3193 -1.0590 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4998 -4.0633 0.5353 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5081 -2.3060 0.4316 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 16 1 0 0 0 0
2 14 1 0 0 0 0
2 58 1 0 0 0 0
3 23 2 0 0 0 0
4 28 1 0 0 0 0
4 35 1 0 0 0 0
5 30 1 0 0 0 0
5 36 1 0 0 0 0
6 28 2 0 0 0 0
7 30 2 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 15 1 0 0 0 0
9 18 1 0 0 0 0
10 11 1 0 0 0 0
10 19 1 0 0 0 0
10 37 1 0 0 0 0
11 13 1 0 0 0 0
11 22 1 0 0 0 0
11 23 1 0 0 0 0
12 14 1 0 0 0 0
12 38 1 0 0 0 0
13 14 1 0 0 0 0
13 17 1 0 0 0 0
13 39 1 0 0 0 0
14 40 1 0 0 0 0
15 16 1 0 0 0 0
15 21 2 0 0 0 0
16 20 1 0 0 0 0
16 41 1 0 0 0 0
17 25 1 0 0 0 0
17 27 1 0 0 0 0
17 28 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 30 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 24 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 24 1 0 0 0 0
21 29 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
23 26 1 0 0 0 0
24 31 1 0 0 0 0
24 52 1 0 0 0 0
25 26 2 0 0 0 0
25 53 1 0 0 0 0
26 54 1 0 0 0 0
27 55 1 0 0 0 0
27 56 1 0 0 0 0
27 57 1 0 0 0 0
29 59 1 0 0 0 0
29 60 1 0 0 0 0
29 61 1 0 0 0 0
31 32 1 0 0 0 0
31 33 2 0 0 0 0
32 34 2 0 0 0 0
32 62 1 0 0 0 0
33 63 1 0 0 0 0
34 64 1 0 0 0 0
35 65 1 0 0 0 0
35 66 1 0 0 0 0
35 67 1 0 0 0 0
36 68 1 0 0 0 0
36 69 1 0 0 0 0
36 70 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (1S,2R,3R,4R,8R,9S,10R,13R,15R)-13-(furan-3-yl)-2-hydroxy-9-(2-methoxy-2-oxoethyl)-4,8,10,12-tetramethyl-7-oxo-16-oxatetracyclo[8.6.0.03,8.011,15]hexadeca-5,11-diene-4-carboxylate
4.2 InChl
InChI=1S/C28H34O8/c1-14-16(15-8-10-35-13-15)11-17-21(14)28(4)18(12-20(30)33-5)27(3)19(29)7-9-26(2,25(32)34-6)23(27)22(31)24(28)36-17/h7-10,13,16-18,22-24,31H,11-12H2,1-6H3/t16-,17-,18-,22-,23+,24-,26-,27+,28-/m1/s1
4.3 InChlKey
CTBHKOAPXBDFPX-PQYHCQQJSA-N
4.4 Canonical SMILES
CC1=C2C(CC1C3=COC=C3)OC4C2(C(C5(C(C4O)C(C=CC5=O)(C)C(=O)OC)C)CC(=O)OC)C
4.5 lsomeric SMILES
CC1=C2[C@@H](C[C@H]1C3=COC=C3)O[C@H]4[C@@]2([C@@H]([C@@]5([C@@H]([C@H]4O)[C@](C=CC5=O)(C)C(=O)OC)C)CC(=O)OC)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
