3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 67 0 1 0 0 0 0 0999 V2000
1.6291 1.8336 -1.6001 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7616 1.3660 0.3190 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7586 2.4555 1.3208 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5023 3.5944 0.6629 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1022 -3.0546 0.0310 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3762 -2.8803 0.0162 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9886 1.1350 -0.4995 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5707 1.0497 -0.6571 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7722 -0.1098 -0.0688 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0415 -0.4487 -0.5077 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6954 2.4677 -0.3263 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6010 -0.7105 -0.5403 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3029 -1.3299 -0.9197 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1564 -1.3137 -1.4109 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2677 0.2302 0.5395 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3064 0.1491 -0.3391 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3227 1.8019 0.4447 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9634 1.7058 -2.0078 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8386 1.6985 0.4144 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5941 -0.3360 1.4578 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0559 2.5325 0.2467 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8138 0.0283 0.7341 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1922 -0.6210 -1.9564 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9213 -2.1399 -0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1768 -0.9803 0.0786 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1625 -1.4471 0.6935 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3172 -2.4366 0.3899 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3786 0.6379 2.0303 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5691 0.6978 -0.4413 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7560 -1.1838 1.3538 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5841 -2.0392 -0.6992 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4759 -2.3525 1.2644 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7931 -0.7691 0.5093 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0965 3.3618 -0.2023 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4693 -2.2538 -0.3507 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9234 -1.4224 -1.8206 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1762 -0.9368 -2.4395 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5026 -2.3471 -1.4869 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8321 -0.0966 1.5013 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4807 0.3100 -1.4123 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5059 1.1958 -2.8613 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6372 2.7533 -2.0391 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0334 1.7497 -2.1908 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2191 2.2813 1.2604 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2082 2.1819 -0.4911 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9166 -1.3378 1.7591 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5648 -0.2153 1.7989 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1659 0.3919 2.0443 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4911 0.3905 -2.2307 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0631 -1.2703 -2.0964 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4728 -0.9592 -2.7091 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1820 -1.7223 0.9579 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6251 -3.4750 0.4310 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2726 1.7276 2.0436 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8539 0.2414 2.9072 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4448 0.4147 2.1572 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2978 1.7479 -0.5780 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6491 0.6981 -0.2357 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4761 0.1812 -1.3954 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6670 -0.5614 2.2328 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4096 -2.3261 -1.7262 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0815 -2.9126 1.9617 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 11 1 0 0 0 0
2 16 1 0 0 0 0
2 21 1 0 0 0 0
3 17 2 0 0 0 0
4 21 2 0 0 0 0
5 24 2 0 0 0 0
6 31 1 0 0 0 0
6 32 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
8 10 1 0 0 0 0
8 17 1 0 0 0 0
8 18 1 0 0 0 0
9 13 1 0 0 0 0
9 16 1 0 0 0 0
9 20 1 0 0 0 0
10 12 1 0 0 0 0
10 14 1 0 0 0 0
10 33 1 0 0 0 0
11 21 1 0 0 0 0
11 34 1 0 0 0 0
12 15 1 0 0 0 0
12 23 1 0 0 0 0
12 24 1 0 0 0 0
13 14 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 19 1 0 0 0 0
15 22 1 0 0 0 0
15 39 1 0 0 0 0
16 25 1 0 0 0 0
16 40 1 0 0 0 0
17 19 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
22 26 1 0 0 0 0
22 28 1 0 0 0 0
22 29 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
24 27 1 0 0 0 0
25 30 1 0 0 0 0
25 31 2 0 0 0 0
26 27 2 0 0 0 0
26 52 1 0 0 0 0
27 53 1 0 0 0 0
28 54 1 0 0 0 0
28 55 1 0 0 0 0
28 56 1 0 0 0 0
29 57 1 0 0 0 0
29 58 1 0 0 0 0
29 59 1 0 0 0 0
30 32 2 0 0 0 0
30 60 1 0 0 0 0
31 61 1 0 0 0 0
32 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2R,4S,7S,8S,11R,12S,17S)-7-(furan-3-yl)-1,8,12,16,16-pentamethyl-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadec-14-ene-5,13,19-trione
4.2 InChl
InChI=1S/C26H30O6/c1-22(2)9-7-17(27)24(4)15-6-10-23(3)19(14-8-11-30-13-14)31-21(29)20-26(23,32-20)25(15,5)18(28)12-16(22)24/h7-9,11,13,15-16,19-20H,6,10,12H2,1-5H3/t15-,16+,19+,20-,23+,24-,25+,26-/m1/s1
4.3 InChlKey
VOKBOMKQXKLQSI-WKNZXDARSA-N
4.4 Canonical SMILES
C[C@@]12CC[C@@H]3[C@@]4([C@@H](CC(=O)[C@]3([C@@]15[C@H](O5)C(=O)O[C@H]2C6=COC=C6)C)C(C=CC4=O)(C)C)C
4.5 lsomeric SMILES
-
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
