3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 50 0 1 0 0 0 0 0999 V2000
-4.2866 -3.0166 -0.0305 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.3044 -0.9678 -1.0684 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7414 1.4012 -0.9221 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3524 -1.1344 1.2470 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9387 -1.4115 -1.7796 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1910 -1.8349 -1.8450 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0613 1.3100 0.3664 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8052 -0.2441 0.7395 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5870 2.2740 0.2264 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2612 0.0594 -0.7827 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7640 -0.8891 -0.1176 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4221 -0.0802 -1.7764 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7678 -0.1334 0.6221 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8047 -1.9627 -0.4747 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3920 0.4785 -0.2160 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5826 1.5545 -0.5993 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9116 -0.7104 1.5657 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5593 0.8866 -1.4499 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0316 -1.8354 0.4343 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7480 0.6998 0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0556 0.2570 1.0067 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9837 0.8423 0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6366 -0.4393 0.4156 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1105 2.8417 -0.6870 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3291 -0.8888 2.8836 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2774 1.9922 -0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4748 0.0830 2.3297 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4561 3.0589 -0.3955 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6091 -0.4882 3.2641 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6055 -1.7022 -2.9975 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0337 0.1546 -2.7775 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3593 -2.9587 -0.3622 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2453 1.9168 -1.6562 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4506 0.6861 -2.0503 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7634 -2.0577 1.4730 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4827 3.6772 -0.9840 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6656 -1.3378 3.6174 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4701 0.3781 2.6504 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6903 -1.0110 -1.9637 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8620 4.0647 -0.4669 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9362 -0.6258 4.2909 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9377 -1.5659 -3.8542 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5123 -1.1070 -3.1247 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9037 -2.7545 -2.9714 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0724 1.4690 0.4607 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 10 1 0 0 0 0
2 11 1 0 0 0 0
3 10 1 0 0 0 0
3 16 1 0 0 0 0
4 11 1 0 0 0 0
4 17 1 0 0 0 0
5 12 1 0 0 0 0
5 30 1 0 0 0 0
6 14 1 0 0 0 0
6 39 1 0 0 0 0
7 22 2 0 0 0 0
8 23 2 0 0 0 0
9 26 1 0 0 0 0
9 45 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
12 18 1 0 0 0 0
12 31 1 0 0 0 0
13 17 1 0 0 0 0
13 21 2 0 0 0 0
14 19 1 0 0 0 0
14 32 1 0 0 0 0
15 16 2 0 0 0 0
15 20 1 0 0 0 0
16 24 1 0 0 0 0
17 25 2 0 0 0 0
18 22 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
19 23 1 0 0 0 0
19 35 1 0 0 0 0
20 23 1 0 0 0 0
20 26 2 0 0 0 0
21 22 1 0 0 0 0
21 27 1 0 0 0 0
24 28 2 0 0 0 0
24 36 1 0 0 0 0
25 29 1 0 0 0 0
25 37 1 0 0 0 0
26 28 1 0 0 0 0
27 29 2 0 0 0 0
27 38 1 0 0 0 0
28 40 1 0 0 0 0
29 41 1 0 0 0 0
30 42 1 0 0 0 0
30 43 1 0 0 0 0
30 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,9S,10S,11S,20R)-9-chloro-6,10-dihydroxy-20-methoxy-2,12,21-trioxahexacyclo[9.9.1.11,13.13,7.011,23.017,22]tricosa-3(23),4,6,13,15,17(22)-hexaene-8,18-dione
4.2 InChl
InChI=1S/C21H15ClO8/c1-27-13-7-10(24)8-3-2-4-11-15(8)20(13)28-12-6-5-9(23)14-16(12)21(29-11,30-20)19(26)17(22)18(14)25/h2-6,13,17,19,23,26H,7H2,1H3/t13-,17-,19-,20-,21+/m1/s1
4.3 InChlKey
DKRBXJDIXLMOMC-WWURCJJOSA-N
4.4 Canonical SMILES
CO[C@@H]1CC(=O)C2=C3[C@@]14OC5=C6C(=C(C=C5)O)C(=O)[C@H]([C@H]([C@]6(O4)OC3=CC=C2)O)Cl
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
