3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
71 73 0 1 0 0 0 0 0999 V2000
0.7630 1.0432 -2.1520 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9635 1.7056 0.1752 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9544 0.2561 -0.0427 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7768 -0.9953 -0.7120 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4371 1.5135 -1.9826 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6577 1.4577 -0.0973 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6935 1.0562 2.3993 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1295 -3.4965 1.2497 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0985 -3.9917 0.4295 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0353 -2.0404 1.7493 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3920 -3.1465 -0.8359 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6159 -1.0646 0.7471 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2069 -1.8834 -0.6394 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3524 -4.2440 1.2772 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4254 -4.4260 2.4367 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8312 -0.4299 -0.2375 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6253 -0.6306 -0.3456 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0027 -0.8198 0.7918 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6083 -1.9744 -0.7662 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4706 0.4397 -1.1457 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4759 0.4816 -0.1670 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6112 0.0445 -0.1154 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4273 -0.8615 -0.5879 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8444 0.6748 -1.0858 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8606 0.3677 -0.2838 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6823 0.3423 -3.3874 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8746 1.9213 1.5535 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7908 -0.6190 -0.7972 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3320 -0.7928 -2.0102 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5258 2.8895 -1.6207 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9568 2.2453 -1.2477 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0269 3.3793 1.8480 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4004 3.9058 2.1401 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1115 4.0968 1.8568 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4982 3.5955 1.6058 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0008 -3.5847 0.5844 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1980 -4.9795 0.0446 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0109 -1.7677 2.0234 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6037 -1.9231 2.6825 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5435 -2.9138 -1.3603 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9372 -3.7854 -1.5459 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1752 -5.0233 2.0252 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6828 -3.3447 1.8049 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1776 -4.5992 0.6509 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4542 -5.4733 2.1184 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4020 -4.1883 2.8732 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6773 -4.3234 3.2293 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6136 -1.3156 1.5440 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0677 -2.9322 -1.0043 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6693 0.2732 -3.8552 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0208 0.9014 -4.0549 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2664 -0.6603 -3.2478 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5608 -0.5467 -1.8650 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6711 -1.6522 -0.4560 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8303 -0.3174 -0.6423 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4868 -1.7661 -2.4850 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3007 -0.2982 -1.8989 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6902 -0.1791 -2.6507 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0986 3.4101 -2.3929 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0419 3.0089 -0.6628 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5269 3.3334 -1.5691 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0131 2.1199 -1.5006 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3383 1.9789 -2.1120 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7816 3.2967 -1.0048 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0206 3.8751 1.2409 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8820 3.3043 2.9175 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3668 4.9422 2.4913 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0412 5.1600 2.0791 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9374 4.1469 0.7692 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1175 3.7759 2.4902 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5555 2.5306 1.3721 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 26 1 0 0 0 0
2 21 1 0 0 0 0
2 27 1 0 0 0 0
3 22 1 0 0 0 0
3 28 1 0 0 0 0
4 23 1 0 0 0 0
4 29 1 0 0 0 0
5 24 1 0 0 0 0
5 30 1 0 0 0 0
6 25 1 0 0 0 0
6 31 1 0 0 0 0
7 27 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 15 1 0 0 0 0
8 36 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
9 37 1 0 0 0 0
10 12 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 13 1 0 0 0 0
11 40 1 0 0 0 0
11 41 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 42 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
15 47 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 48 1 0 0 0 0
19 23 1 0 0 0 0
19 49 1 0 0 0 0
20 24 1 0 0 0 0
21 25 1 0 0 0 0
22 24 2 0 0 0 0
23 25 2 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
27 32 1 0 0 0 0
28 53 1 0 0 0 0
28 54 1 0 0 0 0
28 55 1 0 0 0 0
29 56 1 0 0 0 0
29 57 1 0 0 0 0
29 58 1 0 0 0 0
30 59 1 0 0 0 0
30 60 1 0 0 0 0
30 61 1 0 0 0 0
31 62 1 0 0 0 0
31 63 1 0 0 0 0
31 64 1 0 0 0 0
32 33 1 0 0 0 0
32 34 2 0 0 0 0
33 65 1 0 0 0 0
33 66 1 0 0 0 0
33 67 1 0 0 0 0
34 35 1 0 0 0 0
34 68 1 0 0 0 0
35 69 1 0 0 0 0
35 70 1 0 0 0 0
35 71 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-dimethyl-3-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl] (Z)-2-methylbut-2-enoate
4.2 InChl
InChI=1S/C28H36O7/c1-10-15(2)28(29)35-27-23-19(14-21(31-6)25(27)33-8)12-17(4)16(3)11-18-13-20(30-5)24(32-7)26(34-9)22(18)23/h10,13-14,16-17H,11-12H2,1-9H3/b15-10-/t16-,17+/m1/s1
4.3 InChlKey
DSAHZJYWMDAZSA-KNUIFBHBSA-N
4.4 Canonical SMILES
CC=C(C)C(=O)OC1=C2C(=CC(=C1OC)OC)CC(C(CC3=CC(=C(C(=C32)OC)OC)OC)C)C
4.5 lsomeric SMILES
C/C=C(/C)\C(=O)OC1=C2C(=CC(=C1OC)OC)C[C@@H]([C@@H](CC3=CC(=C(C(=C32)OC)OC)OC)C)C
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
