3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 63 0 0 0 0 0 0 0999 V2000
4.9245 -0.0771 -0.6081 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9054 0.3079 0.5199 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2309 4.9404 -0.3690 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7966 4.9981 0.5810 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0176 2.3882 -0.3583 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7878 2.7775 0.4151 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6551 -2.8242 -0.5350 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8681 -2.4439 0.2829 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3816 -4.5995 1.6408 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7110 0.0663 0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6926 0.1312 -0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4826 1.2512 -0.0474 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3608 1.3701 0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8284 2.5119 -0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6016 2.5697 0.0862 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4874 -1.1810 0.3417 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5715 -1.0243 -0.5020 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9028 1.1878 -0.1815 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7817 1.4199 0.1694 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9014 -1.2608 -0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9883 -1.0054 -0.1421 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5847 -0.1301 -0.2874 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5736 0.1608 0.1950 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6453 3.6677 -0.0914 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3172 3.7844 0.2278 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6574 2.3666 -0.2497 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4333 2.6522 0.3121 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9585 -2.1989 1.0514 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1295 -2.0379 -1.2746 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0314 3.5994 -0.1986 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7043 3.8279 0.3348 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5842 -2.5936 0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7818 -2.2706 -0.2566 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6734 -3.4384 1.3013 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9474 -3.1931 -1.6007 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8960 -3.6535 0.7932 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1854 -3.3341 -1.1040 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9496 -4.4766 2.1057 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3137 -4.2361 -2.4720 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0462 -2.1297 1.4572 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1181 -2.0521 -1.6704 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6130 4.5148 -0.2911 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2348 4.7668 0.4822 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4250 -4.5889 0.9392 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7927 -4.2095 -1.3062 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2795 -0.9802 -0.6400 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3361 -0.5618 0.4963 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9149 -4.1783 3.1588 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4295 -5.4595 2.0504 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4616 4.8877 -0.9601 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4652 5.7024 0.5423 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4042 -4.6290 -2.0042 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0483 -3.8130 -3.4468 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9852 -5.0828 -2.6510 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3356 3.3067 -0.3834 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2222 1.9821 0.0700 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3474 -4.9142 0.7210 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 46 1 0 0 0 0
2 23 1 0 0 0 0
2 47 1 0 0 0 0
3 24 1 0 0 0 0
3 50 1 0 0 0 0
4 25 1 0 0 0 0
4 51 1 0 0 0 0
5 26 1 0 0 0 0
5 55 1 0 0 0 0
6 27 1 0 0 0 0
6 56 1 0 0 0 0
7 32 2 0 0 0 0
8 33 2 0 0 0 0
9 38 1 0 0 0 0
9 57 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
10 16 1 0 0 0 0
11 13 1 0 0 0 0
11 17 1 0 0 0 0
12 14 2 0 0 0 0
12 18 1 0 0 0 0
13 15 2 0 0 0 0
13 19 1 0 0 0 0
14 15 1 0 0 0 0
14 24 1 0 0 0 0
15 25 1 0 0 0 0
16 20 1 0 0 0 0
16 28 2 0 0 0 0
17 21 1 0 0 0 0
17 29 2 0 0 0 0
18 22 1 0 0 0 0
18 26 2 0 0 0 0
19 23 1 0 0 0 0
19 27 2 0 0 0 0
20 22 2 0 0 0 0
20 32 1 0 0 0 0
21 23 2 0 0 0 0
21 33 1 0 0 0 0
24 30 2 0 0 0 0
25 31 2 0 0 0 0
26 30 1 0 0 0 0
27 31 1 0 0 0 0
28 34 1 0 0 0 0
28 40 1 0 0 0 0
29 35 1 0 0 0 0
29 41 1 0 0 0 0
30 42 1 0 0 0 0
31 43 1 0 0 0 0
32 36 1 0 0 0 0
33 37 1 0 0 0 0
34 36 2 0 0 0 0
34 38 1 0 0 0 0
35 37 2 0 0 0 0
35 39 1 0 0 0 0
36 44 1 0 0 0 0
37 45 1 0 0 0 0
38 48 1 0 0 0 0
38 49 1 0 0 0 0
39 52 1 0 0 0 0
39 53 1 0 0 0 0
39 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
9,11,13,16,18,20-hexahydroxy-5-(hydroxymethyl)-24-methylheptacyclo[13.11.1.12,10.03,8.019,27.021,26.014,28]octacosa-1,3,5,8,10,12,14(28),15(27),16,18,20,23,25-tridecaene-7,22-dione
4.2 InChl
InChI=1S/C30H18O9/c1-9-2-11-19(13(32)3-9)29(38)25-17(36)6-15(34)23-24-16(35)7-18(37)26-28(24)22(21(11)27(23)25)12-4-10(8-31)5-14(33)20(12)30(26)39/h2-7,31,34-39H,8H2,1H3
4.3 InChlKey
KBECZWWSHDRKOW-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=O)C2=C(C3=C(C=C(C4=C3C(=C5C6=CC(=CC(=O)C6=C(C7=C(C=C(C4=C57)O)O)O)CO)C2=C1)O)O)O
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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 连翘 |
Weeping Forsythia Capsule |
Fructus Forsythiae |
7. 相关靶点
8. 相关疾病
