3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
76 80 0 1 0 0 0 0 0999 V2000
-1.4156 -2.7674 -0.3402 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5020 -0.5552 1.9161 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0069 1.3989 -2.1098 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9782 0.5391 -2.2420 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7090 1.1492 2.5862 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6795 2.4132 -0.0054 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7808 0.6415 -2.1256 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7172 -1.1570 1.7268 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9255 -0.0671 -0.2257 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6326 -1.1939 2.1888 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7692 0.0751 -0.4486 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3392 0.6162 -0.7637 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9793 -1.3186 -1.1232 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7809 -0.3744 -0.3050 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0843 0.0765 1.0490 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8358 1.0517 -0.9518 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7912 -2.2357 -0.9450 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4235 -1.8244 -0.5566 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0928 2.0522 -0.2904 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3024 -1.9946 -0.7608 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0793 -0.0087 -0.9780 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2310 0.9760 1.3238 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6587 1.5332 0.1824 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5947 2.2853 0.9007 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5556 3.1265 -1.0501 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2806 -0.1869 -0.4172 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3312 -2.9939 0.2118 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4802 -1.6120 -1.4027 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8192 3.5926 1.3321 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3312 4.4339 -0.6188 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5377 -3.6108 0.5426 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6869 -2.2288 -1.0721 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5752 0.1539 -1.0337 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5293 -0.7574 0.9189 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0267 -3.6733 0.6711 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3561 4.6669 0.5723 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7156 -3.2283 -0.0995 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0094 -0.4720 -3.2296 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7285 0.2073 2.8902 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4727 3.6136 0.7263 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5872 -0.2304 -0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0016 -0.7408 1.0687 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3663 1.2053 0.2260 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9412 -2.5765 2.0867 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3112 0.6712 -1.8633 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0287 -1.1580 -2.2122 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8623 -0.3096 0.7791 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9409 -3.2862 -1.1864 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9500 1.4957 1.5508 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0593 2.9737 -1.9989 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4397 -3.3014 0.7505 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4780 -0.8526 -2.1784 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3482 3.7748 2.2631 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6849 5.2706 -1.2142 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5615 -4.3848 1.3041 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6033 -1.9341 -1.5750 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5933 -3.1657 1.5415 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3361 -4.4319 0.2886 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9249 -4.1981 1.0125 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5308 5.6848 0.9082 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6551 -3.7082 0.1585 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1369 0.0120 -4.2028 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8423 -1.1712 -3.0944 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0631 -1.0210 -3.2581 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0714 0.3946 3.9119 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5845 0.3224 2.2161 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3449 -0.8176 2.8411 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2013 4.3504 0.3743 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6467 3.4610 1.7959 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4710 4.0242 0.5553 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8582 2.0126 -0.3128 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2120 1.3158 1.3050 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4389 1.2847 0.0259 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0319 -3.1750 1.9620 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6342 -2.7658 1.2597 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4280 -2.8861 3.0162 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 35 1 0 0 0 0
2 15 2 0 0 0 0
3 16 2 0 0 0 0
4 21 1 0 0 0 0
4 38 1 0 0 0 0
5 22 1 0 0 0 0
5 39 1 0 0 0 0
6 23 1 0 0 0 0
6 40 1 0 0 0 0
7 33 2 0 0 0 0
8 34 2 0 0 0 0
9 41 1 0 0 0 0
9 43 1 0 0 0 0
10 42 1 0 0 0 0
10 44 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 15 1 0 0 0 0
11 16 1 0 0 0 0
12 14 1 0 0 0 0
12 19 1 0 0 0 0
12 45 1 0 0 0 0
13 17 1 0 0 0 0
13 20 1 0 0 0 0
13 46 1 0 0 0 0
14 18 1 0 0 0 0
14 21 1 0 0 0 0
14 47 1 0 0 0 0
15 22 1 0 0 0 0
16 23 1 0 0 0 0
17 18 2 0 0 0 0
17 48 1 0 0 0 0
19 24 2 0 0 0 0
19 25 1 0 0 0 0
20 27 2 0 0 0 0
20 28 1 0 0 0 0
21 26 2 0 0 0 0
22 23 2 0 0 0 0
24 29 1 0 0 0 0
24 49 1 0 0 0 0
25 30 2 0 0 0 0
25 50 1 0 0 0 0
26 33 1 0 0 0 0
26 34 1 0 0 0 0
27 31 1 0 0 0 0
27 51 1 0 0 0 0
28 32 2 0 0 0 0
28 52 1 0 0 0 0
29 36 2 0 0 0 0
29 53 1 0 0 0 0
30 36 1 0 0 0 0
30 54 1 0 0 0 0
31 37 2 0 0 0 0
31 55 1 0 0 0 0
32 37 1 0 0 0 0
32 56 1 0 0 0 0
33 41 1 0 0 0 0
34 42 1 0 0 0 0
35 57 1 0 0 0 0
35 58 1 0 0 0 0
35 59 1 0 0 0 0
36 60 1 0 0 0 0
37 61 1 0 0 0 0
38 62 1 0 0 0 0
38 63 1 0 0 0 0
38 64 1 0 0 0 0
39 65 1 0 0 0 0
39 66 1 0 0 0 0
39 67 1 0 0 0 0
40 68 1 0 0 0 0
40 69 1 0 0 0 0
40 70 1 0 0 0 0
41 42 2 0 0 0 0
43 71 1 0 0 0 0
43 72 1 0 0 0 0
43 73 1 0 0 0 0
44 74 1 0 0 0 0
44 75 1 0 0 0 0
44 76 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
9-[(3,4-dimethoxy-2,5-dioxocyclopent-3-en-1-ylidene)-methoxymethyl]-2,3,8-trimethoxy-6,10-diphenylspiro[4.5]deca-2,7-diene-1,4-dione
4.2 InChl
InChI=1S/C34H32O10/c1-39-21-17-20(18-13-9-7-10-14-18)34(32(37)30(43-5)31(44-6)33(34)38)24(19-15-11-8-12-16-19)22(21)27(40-2)23-25(35)28(41-3)29(42-4)26(23)36/h7-17,20,22,24H,1-6H3
4.3 InChlKey
LCIXMPUYUMOMIA-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(C2(C(C1C(=C3C(=O)C(=C(C3=O)OC)OC)OC)C4=CC=CC=C4)C(=O)C(=C(C2=O)OC)OC)C5=CC=CC=C5
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
