3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
83 85 0 1 0 0 0 0 0999 V2000
-2.3092 1.0499 2.0954 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8616 -1.4196 3.1444 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3074 -1.4523 3.8897 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1101 -3.5561 -0.6143 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5736 -1.3337 -2.2134 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5748 -0.0612 -0.5794 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1303 0.0596 -0.1020 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6563 -0.5440 -2.0471 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3354 1.2811 -0.4576 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0813 -1.9375 -2.3328 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8591 1.1327 -0.5178 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4752 1.3373 -0.6499 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1248 0.0305 1.4278 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7258 -3.0445 -1.4949 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5507 2.4975 -0.4644 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9117 -1.3168 2.0987 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2110 -4.4431 -1.8452 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0695 2.3554 -0.5630 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0463 1.3993 -0.3053 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5140 -1.4866 2.6760 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6095 -1.7520 1.6900 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9253 -1.1123 2.1384 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5104 1.4233 0.4972 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8282 -5.5452 -0.9981 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7623 3.7060 -0.4767 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9335 -1.0737 1.0067 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1912 0.0784 0.2173 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1093 1.4232 0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2928 2.6603 0.0564 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5962 -2.2821 0.7073 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0780 -0.0543 -0.8722 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4870 -2.3735 -0.3578 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7221 -1.2611 -1.1518 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3276 3.1507 0.8528 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9720 3.2989 -1.1415 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0416 4.2797 0.4513 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6860 4.4279 -1.5429 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7207 4.9183 -0.7464 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4481 -4.4605 -1.4972 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1011 -0.7861 0.0540 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5394 -0.8012 -0.4286 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7029 -0.5683 -2.3696 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1620 0.1739 -2.7121 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1012 1.7689 0.4947 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0213 1.9677 -1.2540 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9959 -1.9435 -2.1877 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2428 -2.1591 -3.3955 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1995 0.5128 0.3203 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1651 0.6254 -1.4376 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9428 2.2422 -0.2458 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5652 1.3838 -1.7403 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5325 -2.8682 -0.4319 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8138 -3.0172 -1.6312 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2875 3.0050 0.4717 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1892 3.1274 -1.2865 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1125 -2.1344 1.4019 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4158 -4.6514 -2.9020 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1219 -4.4703 -1.7208 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4364 1.7120 0.2451 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3380 1.8725 -1.5098 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -2.8379 1.5848 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3204 -1.3642 0.7108 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7453 -0.1180 2.5552 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3481 -1.6862 2.9743 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4589 1.5357 1.5884 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4265 -6.5202 -1.2907 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9151 -5.5716 -1.1242 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6091 -5.3903 0.0631 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5411 4.2004 0.4746 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8471 3.5808 -0.5502 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4404 4.3646 -1.2896 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6833 -0.7089 3.7841 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4024 -3.1664 1.3121 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2759 0.7931 -1.5237 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5893 2.6615 1.7873 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1866 2.9335 -1.7965 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8480 4.6611 1.0709 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4397 4.9227 -2.4779 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2775 5.7966 -1.0596 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6131 -0.4659 -2.6507 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0731 -5.3509 -1.6071 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4803 -4.7608 -1.0831 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3103 -4.0055 -2.4832 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 16 1 0 0 0 0
2 72 1 0 0 0 0
3 20 2 0 0 0 0
4 32 1 0 0 0 0
4 39 1 0 0 0 0
5 33 1 0 0 0 0
5 80 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 40 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
7 41 1 0 0 0 0
8 10 1 0 0 0 0
8 42 1 0 0 0 0
8 43 1 0 0 0 0
9 11 1 0 0 0 0
9 44 1 0 0 0 0
9 45 1 0 0 0 0
10 14 1 0 0 0 0
10 46 1 0 0 0 0
10 47 1 0 0 0 0
11 15 1 0 0 0 0
11 48 1 0 0 0 0
11 49 1 0 0 0 0
12 19 1 0 0 0 0
12 50 1 0 0 0 0
12 51 1 0 0 0 0
13 16 1 0 0 0 0
14 17 1 0 0 0 0
14 52 1 0 0 0 0
14 53 1 0 0 0 0
15 18 1 0 0 0 0
15 54 1 0 0 0 0
15 55 1 0 0 0 0
16 20 1 0 0 0 0
16 56 1 0 0 0 0
17 24 1 0 0 0 0
17 57 1 0 0 0 0
17 58 1 0 0 0 0
18 25 1 0 0 0 0
18 59 1 0 0 0 0
18 60 1 0 0 0 0
19 28 3 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
21 61 1 0 0 0 0
21 62 1 0 0 0 0
22 26 1 0 0 0 0
22 63 1 0 0 0 0
22 64 1 0 0 0 0
23 27 1 0 0 0 0
23 28 1 0 0 0 0
23 29 1 0 0 0 0
23 65 1 0 0 0 0
24 66 1 0 0 0 0
24 67 1 0 0 0 0
24 68 1 0 0 0 0
25 69 1 0 0 0 0
25 70 1 0 0 0 0
25 71 1 0 0 0 0
26 27 1 0 0 0 0
26 30 2 0 0 0 0
27 31 2 0 0 0 0
29 34 2 0 0 0 0
29 35 1 0 0 0 0
30 32 1 0 0 0 0
30 73 1 0 0 0 0
31 33 1 0 0 0 0
31 74 1 0 0 0 0
32 33 2 0 0 0 0
34 36 1 0 0 0 0
34 75 1 0 0 0 0
35 37 2 0 0 0 0
35 76 1 0 0 0 0
36 38 2 0 0 0 0
36 77 1 0 0 0 0
37 38 1 0 0 0 0
37 78 1 0 0 0 0
38 79 1 0 0 0 0
39 81 1 0 0 0 0
39 82 1 0 0 0 0
39 83 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(8R,10R,14S)-2,8-dihydroxy-3-methoxy-14-phenyl-10-undecan-6-yl-12,13-didehydro-6,10,11,14-tetrahydro-5H-benzo[12]annulene-7,9-dione
4.2 InChl
InChI=1S/C34H44O5/c1-4-6-9-14-25(15-10-7-5-2)28-19-13-18-27(24-16-11-8-12-17-24)29-23-31(36)32(39-3)22-26(29)20-21-30(35)34(38)33(28)37/h8,11-12,16-17,22-23,25,27-28,34,36,38H,4-7,9-10,14-15,19-21H2,1-3H3/t27-,28-,34-/m1/s1
4.3 InChlKey
LCQYSJSXWRJOCX-QPFJYYDMSA-N
4.4 Canonical SMILES
CCCCCC(CCCCC)[C@H]1CC#C[C@@H](C2=CC(=C(C=C2CCC(=O)[C@H](C1=O)O)OC)O)C3=CC=CC=C3
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
