3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 72 0 1 0 0 0 0 0999 V2000
-3.0351 -1.3935 0.4781 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3936 -1.2713 2.8606 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0969 3.2268 0.6618 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6180 3.0405 -0.8334 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0922 -1.5732 -2.3664 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3860 2.1304 1.6634 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9443 2.7214 0.0161 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6797 -2.9834 -0.7976 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6513 1.7980 0.0525 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4439 -1.0134 -1.7312 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1980 0.7797 2.7270 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8073 0.1143 -1.1831 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5981 -0.7659 -0.7428 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0091 2.2186 -1.2343 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0898 1.1820 -0.1381 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2287 -0.1226 -0.5548 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0587 1.2397 -0.7875 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4246 -1.0180 0.4596 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5144 0.7763 -2.5179 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0896 2.3134 -0.1585 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0031 -0.8321 -1.3885 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6464 1.7981 -2.5305 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0939 -1.6759 1.6801 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4012 0.8713 -0.1580 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7111 0.4569 0.3759 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3670 1.7184 -0.5821 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1104 -0.4759 0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8135 -0.9636 -0.1301 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1245 1.1595 0.7206 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0422 -0.9125 -0.3322 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5728 -1.3004 1.8206 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7614 1.3599 0.0855 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0854 0.0445 0.6908 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7873 0.2084 1.8422 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1087 0.8896 0.6765 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9163 -1.6409 -0.8229 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9760 -1.9584 -0.3782 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0859 -0.0801 1.6711 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9586 -2.0618 0.6031 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0129 -1.1243 1.6281 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9479 -3.1766 0.5564 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0999 -3.7039 -1.9605 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8574 -1.2594 0.2057 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4686 -1.5738 -1.4786 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6554 3.2445 -1.3757 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9566 0.4302 -3.4457 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3797 2.2960 -3.4561 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9999 -2.7673 1.6394 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6112 -2.0180 0.0517 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9814 -1.7239 2.7456 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1372 -1.7347 0.9864 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3999 0.6498 2.7671 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8613 0.4201 1.7954 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9408 -2.6989 -1.1739 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8194 -1.7075 3.6182 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2852 3.2463 -1.7236 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7067 2.8214 1.6048 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7797 -1.2100 2.3949 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8750 2.9244 0.2064 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8195 -2.8807 -0.0358 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2841 -3.4506 1.5622 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5091 -4.0757 0.1104 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9474 0.5179 3.2885 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8550 -4.7591 -1.8135 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5678 -3.3394 -2.8442 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1818 -3.6093 -2.0936 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 27 1 0 0 0 0
2 23 1 0 0 0 0
2 55 1 0 0 0 0
3 20 2 0 0 0 0
4 26 1 0 0 0 0
4 56 1 0 0 0 0
5 21 2 0 0 0 0
6 29 1 0 0 0 0
6 57 1 0 0 0 0
7 32 1 0 0 0 0
7 59 1 0 0 0 0
8 36 1 0 0 0 0
8 42 1 0 0 0 0
9 35 2 0 0 0 0
10 36 2 0 0 0 0
11 38 1 0 0 0 0
11 63 1 0 0 0 0
12 13 1 0 0 0 0
12 15 1 0 0 0 0
12 19 1 0 0 0 0
12 21 1 0 0 0 0
13 16 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 17 1 0 0 0 0
14 20 1 0 0 0 0
14 22 1 0 0 0 0
14 45 1 0 0 0 0
15 20 1 0 0 0 0
15 29 2 0 0 0 0
16 17 1 0 0 0 0
16 28 2 0 0 0 0
17 26 2 0 0 0 0
18 23 1 0 0 0 0
18 25 1 0 0 0 0
18 36 1 0 0 0 0
19 22 2 0 0 0 0
19 46 1 0 0 0 0
21 30 1 0 0 0 0
22 47 1 0 0 0 0
23 31 1 0 0 0 0
23 48 1 0 0 0 0
24 26 1 0 0 0 0
24 27 2 0 0 0 0
24 32 1 0 0 0 0
25 32 2 0 0 0 0
25 35 1 0 0 0 0
27 28 1 0 0 0 0
28 49 1 0 0 0 0
29 33 1 0 0 0 0
30 33 2 0 0 0 0
30 37 1 0 0 0 0
31 34 1 0 0 0 0
31 50 1 0 0 0 0
31 51 1 0 0 0 0
33 38 1 0 0 0 0
34 35 1 0 0 0 0
34 52 1 0 0 0 0
34 53 1 0 0 0 0
37 39 2 0 0 0 0
37 54 1 0 0 0 0
38 40 2 0 0 0 0
39 40 1 0 0 0 0
39 41 1 0 0 0 0
40 58 1 0 0 0 0
41 60 1 0 0 0 0
41 61 1 0 0 0 0
41 62 1 0 0 0 0
42 64 1 0 0 0 0
42 65 1 0 0 0 0
42 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (1R,7R,8S,17S)-8,13,15,20,22-pentahydroxy-24-methyl-11,18,27-trioxo-6-oxaheptacyclo[15.10.2.01,19.03,16.05,14.07,12.021,26]nonacosa-3,5(14),12,15,19,21(26),22,24,28-nonaene-7-carboxylate
4.2 InChl
InChI=1S/C31H24O11/c1-11-7-14-20(16(33)8-11)26(37)23-24(35)13-5-6-30(23,28(14)39)10-12-9-17-21(25(36)19(12)13)27(38)22-15(32)3-4-18(34)31(22,42-17)29(40)41-2/h5-9,13,18,33-34,36-38H,3-4,10H2,1-2H3/t13-,18-,30-,31-/m0/s1
4.3 InChlKey
XCWGCTNGDUDAMO-SLAVHBLRSA-N
4.4 Canonical SMILES
CC1=CC2=C(C(=C1)O)C(=C3C(=O)C4C=CC3(C2=O)CC5=CC6=C(C(=C45)O)C(=C7C(=O)CCC(C7(O6)C(=O)OC)O)O)O
4.5 lsomeric SMILES
CC1=CC2=C(C(=C1)O)C(=C3C(=O)[C@H]4C=C[C@]3(C2=O)CC5=CC6=C(C(=C45)O)C(=C7C(=O)CC[C@@H]([C@@]7(O6)C(=O)OC)O)O)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
