3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
79 87 0 1 0 0 0 0 0999 V2000
-2.2412 0.6744 1.5405 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0461 0.5124 0.6728 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8699 -1.1936 0.3790 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0377 -0.8371 -3.8785 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0437 4.4466 3.7315 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7874 -5.4778 1.2668 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8005 0.2099 0.6321 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0189 0.5403 2.9548 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9180 0.5848 -0.8884 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8422 2.1325 -0.9732 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0900 -0.0515 -2.0293 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4218 0.1026 0.4947 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4793 2.5986 -2.2983 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4404 2.7524 0.2680 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3845 -0.0770 -1.6671 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3878 0.6154 -3.3534 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0331 1.7867 -3.4883 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5518 -1.3750 0.6956 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5853 1.9927 1.4347 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8085 0.2098 -0.3599 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3580 -0.4318 -2.6159 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8069 4.1076 0.3066 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7977 -2.0019 0.6310 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3724 2.3542 -4.8356 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4022 -2.1200 0.9486 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1685 0.2154 -0.0331 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1355 2.5592 2.5902 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7145 -0.4431 -2.2840 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1201 -0.1104 -0.9955 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8966 -3.3817 0.8204 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3454 4.6746 1.4634 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5159 3.8982 2.6041 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4960 -3.4970 1.1382 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1883 -1.7766 0.2959 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7394 -4.1278 1.0746 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1956 -4.0285 0.7531 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2660 -3.2704 0.5068 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5214 -0.1167 -0.6538 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7221 -1.4354 -1.1005 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0379 -1.0717 1.3602 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6672 -0.3863 -1.3569 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7410 -0.2157 -0.4437 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1555 0.1503 0.7640 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1408 -0.3297 -0.5043 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8706 0.4141 1.9307 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8871 -0.0706 0.6535 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2610 0.2943 1.8480 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9722 0.3264 -1.0448 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7906 2.4523 -0.9869 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4088 -1.0993 -2.1218 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2139 3.6482 -2.4754 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5742 2.5509 -2.2327 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1534 0.0714 -4.2633 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6760 4.7449 -0.5635 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4555 2.4825 -4.9305 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0405 1.7072 -5.6543 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8935 3.3298 -4.9678 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5856 -1.7082 1.0971 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4508 0.4643 0.9876 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2602 1.9540 3.4854 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4359 -0.7249 -3.0476 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6256 5.7246 1.4586 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4055 -4.0654 1.3523 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2373 -1.3862 -3.8228 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2917 -5.0974 0.8987 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2430 -3.7448 0.4539 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6900 -0.3536 -1.2767 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0980 -1.8914 -1.8787 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7534 -1.7768 -1.2417 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0847 -1.3934 1.3307 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6451 -1.2675 2.3654 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0074 0.0161 1.2257 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2478 5.3823 3.5612 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7431 -0.6714 -2.3971 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8881 -5.8115 1.4269 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6413 -0.6125 -1.4255 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3673 0.6965 2.8482 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9706 -0.1570 0.6135 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4315 0.7798 3.6921 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 19 1 0 0 0 0
2 12 1 0 0 0 0
2 20 1 0 0 0 0
3 23 1 0 0 0 0
3 34 1 0 0 0 0
4 21 1 0 0 0 0
4 64 1 0 0 0 0
5 32 1 0 0 0 0
5 73 1 0 0 0 0
6 35 1 0 0 0 0
6 75 1 0 0 0 0
7 38 1 0 0 0 0
7 43 1 0 0 0 0
8 47 1 0 0 0 0
8 79 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 48 1 0 0 0 0
10 13 1 0 0 0 0
10 14 1 0 0 0 0
10 49 1 0 0 0 0
11 15 1 0 0 0 0
11 16 1 0 0 0 0
11 50 1 0 0 0 0
12 18 1 0 0 0 0
13 17 1 0 0 0 0
13 51 1 0 0 0 0
13 52 1 0 0 0 0
14 19 2 0 0 0 0
14 22 1 0 0 0 0
15 20 1 0 0 0 0
15 21 2 0 0 0 0
16 17 2 0 0 0 0
16 53 1 0 0 0 0
17 24 1 0 0 0 0
18 23 2 0 0 0 0
18 25 1 0 0 0 0
19 27 1 0 0 0 0
20 26 2 0 0 0 0
21 28 1 0 0 0 0
22 31 2 0 0 0 0
22 54 1 0 0 0 0
23 30 1 0 0 0 0
24 55 1 0 0 0 0
24 56 1 0 0 0 0
24 57 1 0 0 0 0
25 33 2 0 0 0 0
25 58 1 0 0 0 0
26 29 1 0 0 0 0
26 59 1 0 0 0 0
27 32 2 0 0 0 0
27 60 1 0 0 0 0
28 29 2 0 0 0 0
28 61 1 0 0 0 0
29 38 1 0 0 0 0
30 35 2 0 0 0 0
30 36 1 0 0 0 0
31 32 1 0 0 0 0
31 62 1 0 0 0 0
33 35 1 0 0 0 0
33 63 1 0 0 0 0
34 37 1 0 0 0 0
34 39 1 0 0 0 0
34 40 1 0 0 0 0
36 37 2 0 0 0 0
36 65 1 0 0 0 0
37 66 1 0 0 0 0
38 41 2 0 0 0 0
39 67 1 0 0 0 0
39 68 1 0 0 0 0
39 69 1 0 0 0 0
40 70 1 0 0 0 0
40 71 1 0 0 0 0
40 72 1 0 0 0 0
41 42 1 0 0 0 0
41 74 1 0 0 0 0
42 43 2 0 0 0 0
42 44 1 0 0 0 0
43 45 1 0 0 0 0
44 46 2 0 0 0 0
44 76 1 0 0 0 0
45 47 2 0 0 0 0
45 77 1 0 0 0 0
46 47 1 0 0 0 0
46 78 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,9R,13R,21S)-17-(6-hydroxy-1-benzofuran-2-yl)-1-(5-hydroxy-2,2-dimethylchromen-8-yl)-11-methyl-2,20-dioxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,11,14,16,18-heptaene-5,15-diol
4.2 InChl
InChI=1S/C39H32O8/c1-19-12-26-24-7-6-23(41)18-33(24)45-39(28-8-9-29(42)25-10-11-38(2,3)47-37(25)28)36(26)27(13-19)35-30(43)14-21(16-34(35)46-39)31-15-20-4-5-22(40)17-32(20)44-31/h4-11,13-18,26-27,36,40-43H,12H2,1-3H3/t26-,27-,36-,39+/m0/s1
4.3 InChlKey
GOBAQYCCUYZMJY-MXYUXXKOSA-N
4.4 Canonical SMILES
CC1=CC2C3C(C1)C4=C(C=C(C=C4)O)OC3(OC5=CC(=CC(=C25)O)C6=CC7=C(O6)C=C(C=C7)O)C8=C9C(=C(C=C8)O)C=CC(O9)(C)C
4.5 lsomeric SMILES
CC1=C[C@@H]2[C@@H]3[C@@H](C1)C4=C(C=C(C=C4)O)O[C@@]3(OC5=CC(=CC(=C25)O)C6=CC7=C(O6)C=C(C=C7)O)C8=C9C(=C(C=C8)O)C=CC(O9)(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
