3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 62 0 1 0 0 0 0 0999 V2000
1.7814 -3.3559 0.2648 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7606 2.3885 0.9701 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0205 2.2248 -1.3841 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8108 0.4623 -0.6168 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4587 2.5164 0.6481 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9648 0.2714 0.4257 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7216 2.2529 -1.0495 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5547 -3.2317 -0.4619 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6568 -3.1642 0.5314 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6616 -1.9978 -1.4035 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6918 -1.8865 1.4044 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3536 -0.7724 -0.8338 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4505 -0.7545 0.7416 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4394 -4.4807 -1.3624 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7158 -4.3760 1.4820 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6546 0.2731 -0.1934 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8062 0.2488 -0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7542 -0.6833 -0.9642 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8523 -0.7284 0.8726 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3875 1.3749 0.2948 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5941 1.2570 -0.6030 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4576 0.4145 -0.4730 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7735 1.4449 0.1570 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6111 0.2776 0.2785 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9815 1.2715 -0.4593 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6582 2.2494 2.3825 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5946 -0.1052 0.4316 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6527 3.6197 -0.2342 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7204 -0.4398 -0.5533 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9662 3.4289 -0.2812 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5764 -3.2024 -0.0698 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3254 -1.7377 -1.8065 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2397 -2.2765 -2.2970 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3160 -1.5780 1.7048 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2004 -2.0881 2.3576 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5319 -5.4052 -0.7838 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2569 -4.5181 -2.0924 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5092 -4.4955 -1.9087 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1798 -4.4357 2.1090 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8155 -5.3162 0.9330 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5869 -4.3091 2.1436 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4989 -3.5057 -0.3741 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3026 -1.4822 -1.4602 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3548 -1.5054 1.4456 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1504 1.9344 -1.7006 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0610 3.0817 2.7653 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6489 2.2918 2.8456 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1611 1.3129 2.6537 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6503 0.0152 0.1735 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3790 -1.1733 0.5359 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4043 0.4110 1.3778 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2040 4.3955 0.3040 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6902 4.0320 -0.5532 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2388 3.3160 -1.1073 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4518 -1.5010 -0.5481 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5574 -0.0155 -1.5490 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7804 -0.3460 -0.3024 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5561 4.1193 -0.8903 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0240 3.9171 -0.0125 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5344 3.1871 0.6225 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 42 1 0 0 0 0
2 20 1 0 0 0 0
2 26 1 0 0 0 0
3 21 1 0 0 0 0
3 45 1 0 0 0 0
4 22 1 0 0 0 0
4 27 1 0 0 0 0
5 23 1 0 0 0 0
5 28 1 0 0 0 0
6 24 1 0 0 0 0
6 29 1 0 0 0 0
7 25 1 0 0 0 0
7 30 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
9 11 1 0 0 0 0
9 15 1 0 0 0 0
9 31 1 0 0 0 0
10 12 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 13 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 16 1 0 0 0 0
12 18 2 0 0 0 0
13 17 1 0 0 0 0
13 19 2 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 17 1 0 0 0 0
16 20 2 0 0 0 0
17 21 2 0 0 0 0
18 22 1 0 0 0 0
18 43 1 0 0 0 0
19 24 1 0 0 0 0
19 44 1 0 0 0 0
20 23 1 0 0 0 0
21 25 1 0 0 0 0
22 23 2 0 0 0 0
24 25 2 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
28 54 1 0 0 0 0
29 55 1 0 0 0 0
29 56 1 0 0 0 0
29 57 1 0 0 0 0
30 58 1 0 0 0 0
30 59 1 0 0 0 0
30 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(9S,10R)-4,5,14,15,16-pentamethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaene-3,10-diol
4.2 InChl
InChI=1S/C23H30O7/c1-12-8-13-9-15(26-3)20(28-5)19(24)17(13)18-14(11-23(12,2)25)10-16(27-4)21(29-6)22(18)30-7/h9-10,12,24-25H,8,11H2,1-7H3/t12-,23+/m0/s1
4.3 InChlKey
NLJJSPKWNBUDNS-DAOPMYJZSA-N
4.4 Canonical SMILES
CC1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3CC1(C)O)OC)OC)OC)O)OC)OC
4.5 lsomeric SMILES
C[C@H]1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3C[C@@]1(C)O)OC)OC)OC)O)OC)OC
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
