3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
68 77 0 1 0 0 0 0 0999 V2000
-1.5052 -1.7391 -0.0717 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5043 1.7423 -0.0736 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6444 -1.6525 2.2699 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6456 1.6533 2.2663 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0601 -0.8229 1.5539 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0597 0.8161 1.5593 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2233 -1.6921 0.9884 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2247 1.6884 0.9902 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7140 0.2680 1.1644 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7163 -0.2642 1.1601 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7122 -0.8954 1.0652 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7120 0.8970 1.0605 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8938 1.2777 0.0555 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8934 -1.2754 0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1879 1.5273 -0.4497 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1875 -1.5258 -0.4522 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2097 -1.9793 -0.4434 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2083 1.9819 -0.4441 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1276 -0.3464 0.9143 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1282 0.3442 0.9147 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3110 0.7921 -0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3117 -0.7918 -0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3684 2.5425 -1.4183 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3668 -2.5408 -1.4208 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0285 -2.9566 -1.4199 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0263 2.9592 -1.4202 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5918 1.0866 -0.4997 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5923 -1.0868 -0.5013 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2506 -3.2465 -1.8930 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2532 3.2491 -1.8916 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6591 2.8231 -1.8944 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6576 -2.8217 -1.8973 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7620 2.1062 -1.4313 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7614 -2.1057 -1.4338 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7909 0.3655 -0.1132 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7916 -0.3667 -0.1139 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1824 -0.7693 -0.8238 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1837 0.7686 -0.8234 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5528 0.8085 0.9679 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5530 -0.8110 0.9670 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3355 -1.4608 -0.4534 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3371 1.4594 -0.4520 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7061 0.1171 1.3385 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7066 -0.1204 1.3384 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0974 -1.0177 0.6278 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0986 1.0148 0.6289 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8840 0.8040 2.1100 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8884 -0.8006 2.1053 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4348 -2.2171 2.3098 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4359 2.2181 2.3055 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8803 -3.5033 -1.8163 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8777 3.5060 -1.8175 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3656 -4.0239 -2.6458 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3693 4.0265 -2.6440 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8172 3.6050 -2.6346 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8150 -3.6034 -2.6378 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7458 2.3525 -1.8254 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7449 -2.3526 -1.8283 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5993 -1.1284 -1.6685 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6009 1.1288 -1.6679 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2612 1.6909 1.5328 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2609 -1.6938 1.5310 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6353 -2.3441 -1.0106 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6374 2.3431 -1.0084 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2909 0.4724 2.1826 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2910 -0.4768 2.1823 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6251 -1.2475 1.7545 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6262 1.2428 1.7560 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 17 1 0 0 0 0
2 12 1 0 0 0 0
2 18 1 0 0 0 0
3 11 1 0 0 0 0
3 49 1 0 0 0 0
4 12 1 0 0 0 0
4 50 1 0 0 0 0
5 19 2 0 0 0 0
6 20 2 0 0 0 0
7 45 1 0 0 0 0
7 67 1 0 0 0 0
8 46 1 0 0 0 0
8 68 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
9 47 1 0 0 0 0
10 12 1 0 0 0 0
10 14 1 0 0 0 0
10 48 1 0 0 0 0
11 19 1 0 0 0 0
12 20 1 0 0 0 0
13 15 1 0 0 0 0
13 18 2 0 0 0 0
14 16 1 0 0 0 0
14 17 2 0 0 0 0
15 21 1 0 0 0 0
15 23 2 0 0 0 0
16 22 1 0 0 0 0
16 24 2 0 0 0 0
17 25 1 0 0 0 0
18 26 1 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
21 27 2 0 0 0 0
22 28 2 0 0 0 0
23 30 1 0 0 0 0
23 31 1 0 0 0 0
24 29 1 0 0 0 0
24 32 1 0 0 0 0
25 29 2 0 0 0 0
25 51 1 0 0 0 0
26 30 2 0 0 0 0
26 52 1 0 0 0 0
27 33 1 0 0 0 0
27 35 1 0 0 0 0
28 34 1 0 0 0 0
28 36 1 0 0 0 0
29 53 1 0 0 0 0
30 54 1 0 0 0 0
31 33 2 0 0 0 0
31 55 1 0 0 0 0
32 34 2 0 0 0 0
32 56 1 0 0 0 0
33 57 1 0 0 0 0
34 58 1 0 0 0 0
35 37 2 0 0 0 0
35 39 1 0 0 0 0
36 38 2 0 0 0 0
36 40 1 0 0 0 0
37 41 1 0 0 0 0
37 59 1 0 0 0 0
38 42 1 0 0 0 0
38 60 1 0 0 0 0
39 43 2 0 0 0 0
39 61 1 0 0 0 0
40 44 2 0 0 0 0
40 62 1 0 0 0 0
41 45 2 0 0 0 0
41 63 1 0 0 0 0
42 46 2 0 0 0 0
42 64 1 0 0 0 0
43 45 1 0 0 0 0
43 65 1 0 0 0 0
44 46 1 0 0 0 0
44 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,13S,14S,26S)-1,14-dihydroxy-9,22-bis(4-hydroxyphenyl)-2,15-dioxaoctacyclo[21.3.1.110,14.03,12.06,11.013,26.016,25.019,24]octacosa-3(12),4,6(11),7,9,16(25),17,19(24),20,22-decaene-27,28-dione
4.2 InChl
InChI=1S/C38H22O8/c39-21-9-1-17(2-10-21)23-13-5-19-7-15-25-31-27(19)29(23)35(41)37(43)33(31)34-32-26(45-37)16-8-20-6-14-24(18-3-11-22(40)12-4-18)30(28(20)32)36(42)38(34,44)46-25/h1-16,33-34,39-40,43-44H/t33-,34-,37+,38+/m1/s1
4.3 InChlKey
MQHLUOTXEDJGPU-HVYOWVPISA-N
4.4 Canonical SMILES
C1=CC(=C2C3=C1C=CC4=C3C5C6C7=C(C=CC8=C7C(=C(C=C8)C9=CC=C(C=C9)O)C(=O)C6(O4)O)OC5(C2=O)O)C1=CC=C(C=C1)O
4.5 lsomeric SMILES
C1=CC(=C2C3=C1C=CC4=C3[C@@H]5[C@H]6C7=C(C=CC8=C7C(=C(C=C8)C9=CC=C(C=C9)O)C(=O)[C@]6(O4)O)O[C@@]5(C2=O)O)C1=CC=C(C=C1)O
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
