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
0.2018 4.3802 0.2951 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6964 1.8111 1.0996 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3416 -0.8882 -2.0323 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8658 -2.2607 0.6914 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4928 -2.4101 -0.3694 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3986 -2.4815 -1.2164 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8821 -0.2960 1.1674 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9329 -2.4797 -0.2390 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0693 0.6155 2.9121 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6679 3.1960 -0.3959 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3204 2.9567 -1.5864 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6514 2.0915 0.7076 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1005 1.6305 -2.3467 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4517 0.8250 0.4257 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9330 0.5028 -1.7751 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1035 3.5097 -0.8558 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3103 4.1092 -2.6109 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9546 -0.2965 -0.2780 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4257 -0.3881 -0.7909 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7794 0.7881 0.9067 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2628 0.3744 -2.2281 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2713 -1.4016 -0.2861 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8152 -1.3977 -0.4875 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0468 -0.6301 -1.7048 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5639 -1.4954 -0.7588 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6071 -0.3118 0.6901 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1252 -1.4054 -0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8405 1.0590 2.2262 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6183 -2.0203 -1.1827 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2941 0.8470 2.5018 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8645 -3.6503 0.3722 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6430 -2.4424 -2.6170 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8902 0.2328 0.3076 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9240 -3.5151 0.7412 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2583 1.9256 2.1058 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6123 -0.3043 3.1217 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9787 -0.7801 3.5015 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3392 2.9691 -1.1723 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1030 2.5616 1.5962 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3956 1.7428 -3.3995 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9581 1.3561 -2.3985 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7531 3.6958 0.0074 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1380 4.4339 -1.4428 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5407 2.7061 -1.4541 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6223 4.1320 -3.1839 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1340 3.9933 -3.3244 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4389 5.0794 -2.1210 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6927 4.1952 0.6296 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1773 1.6383 1.4586 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6669 1.0546 -2.9717 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9078 -2.8696 -1.8120 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4567 -1.7678 -0.5233 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7497 -4.1217 0.8091 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0223 -4.1041 0.8240 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8425 -3.8384 -0.7068 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2089 -1.5461 -3.0707 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7177 -2.4784 -2.8207 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1750 -3.3208 -3.0699 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9550 -0.3519 -0.6153 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6830 1.2821 0.0742 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8500 0.1728 0.8278 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6092 -4.3020 0.4141 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9215 -3.9434 0.8404 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2663 -3.1331 1.7081 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2067 1.8662 2.6456 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8381 2.9133 2.3254 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4687 1.8712 1.0328 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8207 -1.0077 3.3759 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0689 -0.8203 4.5912 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7830 -0.1537 3.1105 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1336 -1.7906 3.1091 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 48 1 0 0 0 0
2 12 1 0 0 0 0
2 28 1 0 0 0 0
3 24 1 0 0 0 0
3 29 1 0 0 0 0
4 22 1 0 0 0 0
4 31 1 0 0 0 0
5 25 1 0 0 0 0
5 29 1 0 0 0 0
6 23 1 0 0 0 0
6 32 1 0 0 0 0
7 26 1 0 0 0 0
7 33 1 0 0 0 0
8 27 1 0 0 0 0
8 34 1 0 0 0 0
9 28 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 16 1 0 0 0 0
11 13 1 0 0 0 0
11 17 1 0 0 0 0
11 38 1 0 0 0 0
12 14 1 0 0 0 0
12 39 1 0 0 0 0
13 15 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 20 2 0 0 0 0
15 19 1 0 0 0 0
15 21 2 0 0 0 0
16 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
17 47 1 0 0 0 0
18 19 1 0 0 0 0
18 23 2 0 0 0 0
19 22 2 0 0 0 0
20 26 1 0 0 0 0
20 49 1 0 0 0 0
21 24 1 0 0 0 0
21 50 1 0 0 0 0
22 25 1 0 0 0 0
23 27 1 0 0 0 0
24 25 2 0 0 0 0
26 27 2 0 0 0 0
28 30 1 0 0 0 0
29 51 1 0 0 0 0
29 52 1 0 0 0 0
30 35 1 0 0 0 0
30 36 2 0 0 0 0
31 53 1 0 0 0 0
31 54 1 0 0 0 0
31 55 1 0 0 0 0
32 56 1 0 0 0 0
32 57 1 0 0 0 0
32 58 1 0 0 0 0
33 59 1 0 0 0 0
33 60 1 0 0 0 0
33 61 1 0 0 0 0
34 62 1 0 0 0 0
34 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 37 1 0 0 0 0
36 68 1 0 0 0 0
37 69 1 0 0 0 0
37 70 1 0 0 0 0
37 71 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(8S,9R,10S)-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl] (E)-2-methylbut-2-enoate
4.2 InChl
InChI=1S/C28H34O9/c1-9-14(2)27(29)37-26-17-12-18(31-5)22(32-6)25(34-8)21(17)20-16(10-15(3)28(26,4)30)11-19-23(24(20)33-7)36-13-35-19/h9,11-12,15,26,30H,10,13H2,1-8H3/b14-9+/t15-,26-,28+/m0/s1
4.3 InChlKey
BKGUPIVDQHHVMV-OUJBPAAASA-N
4.4 Canonical SMILES
CC=C(C)C(=O)OC1C2=CC(=C(C(=C2C3=C(C4=C(C=C3CC(C1(C)O)C)OCO4)OC)OC)OC)OC
4.5 lsomeric SMILES
C/C=C(\C)/C(=O)O[C@H]1C2=CC(=C(C(=C2C3=C(C4=C(C=C3C[C@@H]([C@@]1(C)O)C)OCO4)OC)OC)OC)OC
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
