3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 73 0 1 0 0 0 0 0999 V2000
-0.1093 1.6273 -0.8406 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0294 -1.3164 1.3768 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1161 3.2486 0.5553 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4018 4.6896 -0.6025 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4617 -0.3117 1.6108 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4591 1.2437 -0.9915 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0092 2.6236 -0.6606 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7581 1.3748 -0.2001 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1556 0.7340 -0.4172 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7860 -0.7303 -0.8393 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9318 1.1204 1.2719 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3007 3.5006 0.3441 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6211 3.4095 -1.7958 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4733 -1.1218 0.0390 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9852 -1.6999 -0.6151 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0452 0.1186 1.6081 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4526 -0.7832 -2.3594 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4460 0.0516 0.1854 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1023 1.3350 -0.2667 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5082 -1.8159 0.8208 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0206 -1.3290 1.1528 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1397 -2.4403 -0.3573 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9761 -2.1119 0.8207 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6837 -0.1110 0.8317 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0026 2.3992 -0.1643 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4061 -1.9400 1.1063 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7242 -3.6360 0.2286 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1632 -2.4468 -1.3050 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5758 0.9564 0.9527 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2399 2.2079 0.4443 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6446 3.7215 -0.6697 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3322 -4.8382 -0.1329 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7711 -3.6489 -1.6666 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3557 -4.8446 -1.0806 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8615 0.7635 1.6159 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5646 0.9575 -2.0330 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6722 1.1448 -0.7420 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2069 0.7986 0.6750 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2425 2.0707 1.7281 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0045 0.8647 1.7831 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5275 4.0964 -0.1503 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8238 2.9390 1.1519 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0140 4.1939 0.8030 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8449 3.9579 -2.3398 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3486 4.1311 -1.4098 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1391 2.7633 -2.5127 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1117 -1.2601 1.0696 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7182 -2.7059 -0.9651 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8041 -1.3903 -1.2794 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9738 0.5633 1.2211 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1617 0.1064 2.7004 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2870 -0.4346 -2.9750 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2482 -1.8087 -2.6859 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4197 -0.1754 -2.6183 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2757 -0.9480 1.4292 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0066 -2.6474 1.3273 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1953 -3.1356 0.5144 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8869 -1.8591 2.0871 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3943 -3.0007 0.8339 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0256 -1.4180 0.3693 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0571 -3.6523 0.9805 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4962 -1.5342 -1.7914 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6577 3.8428 -1.1428 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8142 -1.2393 1.9408 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0115 -5.7687 0.3262 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5655 -3.6547 -2.4072 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8292 -5.7806 -1.3621 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3043 1.6332 2.1284 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0275 2.9165 0.5896 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 19 1 0 0 0 0
2 24 1 0 0 0 0
2 64 1 0 0 0 0
3 30 1 0 0 0 0
3 69 1 0 0 0 0
4 31 2 0 0 0 0
5 35 2 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 36 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
8 11 1 0 0 0 0
8 37 1 0 0 0 0
9 10 1 0 0 0 0
9 38 1 0 0 0 0
10 14 1 0 0 0 0
10 15 1 0 0 0 0
10 17 1 0 0 0 0
11 16 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
13 44 1 0 0 0 0
13 45 1 0 0 0 0
13 46 1 0 0 0 0
14 18 1 0 0 0 0
14 22 1 0 0 0 0
14 47 1 0 0 0 0
15 20 1 0 0 0 0
15 48 1 0 0 0 0
15 49 1 0 0 0 0
16 21 1 0 0 0 0
16 50 1 0 0 0 0
16 51 1 0 0 0 0
17 52 1 0 0 0 0
17 53 1 0 0 0 0
17 54 1 0 0 0 0
18 19 1 0 0 0 0
18 24 2 0 0 0 0
19 25 2 0 0 0 0
20 23 1 0 0 0 0
20 55 1 0 0 0 0
20 56 1 0 0 0 0
21 23 2 0 0 0 0
21 26 1 0 0 0 0
22 27 2 0 0 0 0
22 28 1 0 0 0 0
23 57 1 0 0 0 0
24 29 1 0 0 0 0
25 30 1 0 0 0 0
25 31 1 0 0 0 0
26 58 1 0 0 0 0
26 59 1 0 0 0 0
26 60 1 0 0 0 0
27 32 1 0 0 0 0
27 61 1 0 0 0 0
28 33 2 0 0 0 0
28 62 1 0 0 0 0
29 30 2 0 0 0 0
29 35 1 0 0 0 0
31 63 1 0 0 0 0
32 34 2 0 0 0 0
32 65 1 0 0 0 0
33 34 1 0 0 0 0
33 66 1 0 0 0 0
34 67 1 0 0 0 0
35 68 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2S,4R,7Z,11R,12R)-14,16-dihydroxy-3,3,7,11-tetramethyl-12-phenyl-19-oxatetracyclo[9.8.0.02,4.013,18]nonadeca-7,13,15,17-tetraene-15,17-dicarbaldehyde
4.2 InChl
InChI=1S/C30H34O5/c1-17-9-8-14-30(4)23(18-10-6-5-7-11-18)22-26(34)19(15-31)25(33)20(16-32)27(22)35-28(30)24-21(13-12-17)29(24,2)3/h5-7,9-11,15-16,21,23-24,28,33-34H,8,12-14H2,1-4H3/b17-9-/t21-,23+,24-,28+,30-/m1/s1
4.3 InChlKey
NBEIRDXSUKFMMG-UGUYBHGRSA-N
4.4 Canonical SMILES
CC1=CCCC2(C(C3C(C3(C)C)CC1)OC4=C(C(=C(C(=C4C2C5=CC=CC=C5)O)C=O)O)C=O)C
4.5 lsomeric SMILES
C/C/1=C/CC[C@]2([C@H]([C@H]3[C@H](C3(C)C)CC1)OC4=C(C(=C(C(=C4[C@@H]2C5=CC=CC=C5)O)C=O)O)C=O)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
