3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
71 74 0 1 0 0 0 0 0999 V2000
1.8341 -3.5517 0.9072 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7026 -1.7881 -1.1142 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3757 0.9780 1.8679 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7378 2.2702 -0.6805 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4093 2.4855 0.2570 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4601 2.4082 1.3119 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9906 0.0080 -0.7803 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0552 2.2632 0.5186 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2159 -0.6076 -2.8646 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5164 -3.2576 0.4276 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4518 -2.9853 1.6338 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6038 -2.1306 -0.6498 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2139 -1.6465 2.3724 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4564 -0.9130 -0.3002 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9981 -0.5023 1.7638 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0624 -4.5458 -0.3012 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3891 -4.1092 2.6891 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9735 0.2372 0.3639 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4237 0.3791 0.8084 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8184 -0.9586 -0.6720 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3431 -0.3407 2.1552 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2138 1.4184 0.2707 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8709 1.2961 0.6243 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0740 0.6868 1.6003 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5240 1.5442 0.6834 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6852 0.0990 -0.4037 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2105 1.2288 0.2449 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7506 -1.0180 -2.2380 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5824 2.1203 1.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1751 -0.7397 -2.5943 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7117 3.6579 -0.3528 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6032 2.3747 2.7267 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3254 0.4879 -2.0812 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7349 3.5292 -0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2064 -1.7792 -2.2685 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4069 0.4309 -3.2164 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7271 0.9701 -3.6682 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4787 -2.9885 1.2417 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1091 -2.5883 -1.5148 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5374 -1.7254 3.4199 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8552 -1.4164 2.4432 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1535 -5.4374 0.3266 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7014 -4.7488 -1.1693 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9724 -4.4691 -0.6509 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5924 -4.1598 3.1713 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1307 -3.9309 3.4767 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6228 -5.0896 2.2678 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8178 -4.3992 1.3816 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2104 -1.8389 -1.1791 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7986 -1.0120 2.8768 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8814 2.9739 1.6311 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3934 1.8917 0.3111 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7272 3.8389 0.7276 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5656 4.1558 -0.8214 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2047 4.0894 -0.7659 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1608 3.2871 3.1361 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0830 1.5140 3.1580 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6610 2.3472 3.0064 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7904 -0.0806 -2.8485 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0920 1.5533 -2.1721 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4000 0.3516 -2.2305 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2258 4.1557 0.6842 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1241 3.4346 -0.9583 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6727 4.0222 -0.3259 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1187 -1.6721 -2.8605 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8173 -2.7819 -2.4774 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4754 -1.7277 -1.2085 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5723 1.1015 -3.4156 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7520 1.0253 -4.7606 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5791 0.3755 -3.3321 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8606 1.9824 -3.2725 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 48 1 0 0 0 0
2 12 1 0 0 0 0
2 28 1 0 0 0 0
3 24 1 0 0 0 0
3 29 1 0 0 0 0
4 22 1 0 0 0 0
4 31 1 0 0 0 0
5 25 1 0 0 0 0
5 29 1 0 0 0 0
6 23 1 0 0 0 0
6 32 1 0 0 0 0
7 26 1 0 0 0 0
7 33 1 0 0 0 0
8 27 1 0 0 0 0
8 34 1 0 0 0 0
9 28 2 0 0 0 0
10 11 1 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
11 38 1 0 0 0 0
12 14 1 0 0 0 0
12 39 1 0 0 0 0
13 15 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 18 1 0 0 0 0
14 20 2 0 0 0 0
15 19 1 0 0 0 0
15 21 2 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 19 1 0 0 0 0
18 23 2 0 0 0 0
19 22 2 0 0 0 0
20 26 1 0 0 0 0
20 49 1 0 0 0 0
21 24 1 0 0 0 0
21 50 1 0 0 0 0
22 25 1 0 0 0 0
23 27 1 0 0 0 0
24 25 2 0 0 0 0
26 27 2 0 0 0 0
28 30 1 0 0 0 0
29 51 1 0 0 0 0
29 52 1 0 0 0 0
30 35 1 0 0 0 0
30 36 2 0 0 0 0
31 53 1 0 0 0 0
31 54 1 0 0 0 0
31 55 1 0 0 0 0
32 56 1 0 0 0 0
32 57 1 0 0 0 0
32 58 1 0 0 0 0
33 59 1 0 0 0 0
33 60 1 0 0 0 0
33 61 1 0 0 0 0
34 62 1 0 0 0 0
34 63 1 0 0 0 0
34 64 1 0 0 0 0
35 65 1 0 0 0 0
35 66 1 0 0 0 0
35 67 1 0 0 0 0
36 37 1 0 0 0 0
36 68 1 0 0 0 0
37 69 1 0 0 0 0
37 70 1 0 0 0 0
37 71 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(8S,9S,10S)-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl] (E)-2-methylbut-2-enoate
4.2 InChl
InChI=1S/C28H34O9/c1-9-14(2)27(29)37-26-17-12-18(31-5)22(32-6)25(34-8)21(17)20-16(10-15(3)28(26,4)30)11-19-23(24(20)33-7)36-13-35-19/h9,11-12,15,26,30H,10,13H2,1-8H3/b14-9+/t15-,26-,28-/m0/s1
4.3 InChlKey
BKGUPIVDQHHVMV-LSHKVNPSSA-N
4.4 Canonical SMILES
CC=C(C)C(=O)OC1C2=CC(=C(C(=C2C3=C(C4=C(C=C3CC(C1(C)O)C)OCO4)OC)OC)OC)OC
4.5 lsomeric SMILES
C/C=C(\C)/C(=O)O[C@H]1C2=CC(=C(C(=C2C3=C(C4=C(C=C3C[C@@H]([C@]1(C)O)C)OCO4)OC)OC)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
