3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
90 95 0 1 0 0 0 0 0999 V2000
3.6380 -2.0656 0.9945 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2556 -0.5816 0.2022 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0947 -0.5173 0.3270 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9999 2.7478 -2.1534 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0875 0.8313 1.1922 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3855 3.5632 -1.7082 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5094 -0.5407 -0.4726 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7624 -1.8870 -1.2270 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6640 -0.6978 0.5580 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0525 -2.8742 -0.0506 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9861 -1.6860 -2.1837 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8201 -0.4713 -1.7329 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7577 0.6745 -1.3362 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9947 -0.5474 -0.2161 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9566 0.7423 -1.9364 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6057 0.2278 1.7614 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7739 -3.5197 0.5076 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0366 -4.0098 -0.3550 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7674 1.7449 -1.4930 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3203 0.3808 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4948 1.5129 -0.7997 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8403 1.6574 1.3651 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8988 0.1854 0.6444 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5420 2.4467 -0.9348 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0366 2.7162 1.5808 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9364 1.1120 0.5123 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7620 2.2465 -0.2781 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1011 -1.0251 1.5053 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7299 2.5463 2.3087 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3323 4.1268 1.1564 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8435 3.2075 -0.4108 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2014 1.7455 1.0998 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6647 -2.1941 0.7407 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9847 2.9669 0.2377 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3779 0.9353 0.5425 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5141 2.1881 2.5341 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9875 -3.4142 1.2106 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1195 0.5191 -0.9004 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5482 -4.5401 0.3888 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7865 -3.7480 2.6650 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2784 -0.2670 -1.4448 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4308 -1.6047 -1.4619 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6198 -2.3314 -2.0237 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3591 -2.5023 -0.9030 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8941 -2.2237 -1.8050 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6127 -2.5745 -2.2777 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6028 -1.5027 -3.1979 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7773 -0.3916 -2.2523 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2786 1.5587 -2.5701 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6897 0.0488 2.3270 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4057 -0.0483 2.4624 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1997 -4.0190 -0.2790 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1393 -2.7984 1.0150 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0150 -4.2638 1.2765 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0554 -3.6377 -0.5063 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7235 -4.5895 -1.2290 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1174 -4.6963 0.4966 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7907 1.8653 0.8759 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1603 -1.3027 1.9937 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7723 -0.7809 2.3386 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3909 1.5215 2.4473 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9321 3.0697 1.7713 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8065 3.0021 3.3023 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5597 4.4892 0.4706 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3668 4.7883 2.0278 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2958 4.1991 0.6415 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7299 4.0964 -1.0191 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4264 3.5138 -2.2339 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8324 -2.0290 -0.3239 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8005 3.6801 0.1456 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3070 1.5186 0.5995 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5265 0.0350 1.1543 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3951 2.8377 2.5820 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6646 2.7283 2.9693 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6903 1.3204 3.1808 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1867 -0.0442 -1.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0062 1.3928 -1.5530 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5363 -4.8292 0.7609 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8871 -5.4114 0.4337 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6545 -4.2571 -0.6634 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3712 -2.9285 3.2571 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7433 -4.0260 3.1200 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1011 -4.5970 2.7617 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0868 0.3374 -1.8542 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3090 -3.0075 -2.8266 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1140 -2.9176 -1.2425 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3577 -1.6366 -2.4380 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8203 -2.9957 -1.7184 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6323 -1.9894 -0.2704 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8119 -3.2786 -0.2758 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 10 1 0 0 0 0
2 7 1 0 0 0 0
2 20 1 0 0 0 0
3 14 2 0 0 0 0
4 19 2 0 0 0 0
5 26 1 0 0 0 0
5 32 1 0 0 0 0
6 24 1 0 0 0 0
6 68 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 45 1 0 0 0 0
9 14 1 0 0 0 0
9 16 1 0 0 0 0
10 17 1 0 0 0 0
10 18 1 0 0 0 0
11 12 1 0 0 0 0
11 46 1 0 0 0 0
11 47 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
12 48 1 0 0 0 0
13 15 2 0 0 0 0
13 19 1 0 0 0 0
15 49 1 0 0 0 0
16 22 1 0 0 0 0
16 50 1 0 0 0 0
16 51 1 0 0 0 0
17 52 1 0 0 0 0
17 53 1 0 0 0 0
17 54 1 0 0 0 0
18 55 1 0 0 0 0
18 56 1 0 0 0 0
18 57 1 0 0 0 0
19 21 1 0 0 0 0
20 21 2 0 0 0 0
20 23 1 0 0 0 0
21 24 1 0 0 0 0
22 25 2 0 0 0 0
22 58 1 0 0 0 0
23 26 2 0 0 0 0
23 28 1 0 0 0 0
24 27 2 0 0 0 0
25 29 1 0 0 0 0
25 30 1 0 0 0 0
26 27 1 0 0 0 0
27 31 1 0 0 0 0
28 33 1 0 0 0 0
28 59 1 0 0 0 0
28 60 1 0 0 0 0
29 61 1 0 0 0 0
29 62 1 0 0 0 0
29 63 1 0 0 0 0
30 64 1 0 0 0 0
30 65 1 0 0 0 0
30 66 1 0 0 0 0
31 34 2 0 0 0 0
31 67 1 0 0 0 0
32 34 1 0 0 0 0
32 35 1 0 0 0 0
32 36 1 0 0 0 0
33 37 2 0 0 0 0
33 69 1 0 0 0 0
34 70 1 0 0 0 0
35 38 1 0 0 0 0
35 71 1 0 0 0 0
35 72 1 0 0 0 0
36 73 1 0 0 0 0
36 74 1 0 0 0 0
36 75 1 0 0 0 0
37 39 1 0 0 0 0
37 40 1 0 0 0 0
38 41 1 0 0 0 0
38 76 1 0 0 0 0
38 77 1 0 0 0 0
39 78 1 0 0 0 0
39 79 1 0 0 0 0
39 80 1 0 0 0 0
40 81 1 0 0 0 0
40 82 1 0 0 0 0
40 83 1 0 0 0 0
41 42 2 0 0 0 0
41 84 1 0 0 0 0
42 43 1 0 0 0 0
42 44 1 0 0 0 0
43 85 1 0 0 0 0
43 86 1 0 0 0 0
43 87 1 0 0 0 0
44 88 1 0 0 0 0
44 89 1 0 0 0 0
44 90 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
12-hydroxy-8,21,21-trimethyl-5,19-bis(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaene-14,18-dione
4.2 InChl
InChI=1S/C38H46O6/c1-21(2)11-10-16-36(9)17-15-25-30(39)29-31(40)27-19-24-20-28-35(7,8)44-37(34(24)41,18-14-23(5)6)38(27,28)43-33(29)26(32(25)42-36)13-12-22(3)4/h11-12,14-15,17,19,24,28,39H,10,13,16,18,20H2,1-9H3
4.3 InChlKey
UVSUFYGCWITFIZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCCC1(C=CC2=C(C3=C(C(=C2O1)CC=C(C)C)OC45C6CC(C=C4C3=O)C(=O)C5(OC6(C)C)CC=C(C)C)O)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
