3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 69 0 1 0 0 0 0 0999 V2000
2.4963 0.6859 -1.5619 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8523 0.2821 -0.0351 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2950 -1.2169 0.0288 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1330 1.6339 -1.4027 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1009 -2.3562 2.0269 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2081 -3.8984 1.4025 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4000 2.0761 0.3476 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0062 1.5827 0.7374 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2247 0.9662 -0.3338 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3282 -0.0624 -1.1446 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3328 0.9329 -0.4713 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3927 2.7901 1.4567 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1826 -0.3981 0.3803 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9190 -1.0831 -0.1584 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8729 2.7016 1.6482 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6161 3.4272 2.1697 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7184 -0.7366 -2.3685 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6174 1.4647 -0.7033 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3172 3.7904 0.5493 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7659 -1.5738 -3.1009 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1102 0.3022 -3.3096 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0169 0.7354 -0.5844 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6502 -2.1630 0.9508 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8328 -2.9390 0.4341 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1306 -0.0560 -0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3887 0.2006 -0.3995 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5788 -0.5094 0.1016 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4434 -1.7635 0.6970 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8406 0.0726 -0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5699 -2.4357 1.1713 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9670 -0.5994 0.4550 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8318 -1.8536 1.0503 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2857 2.8856 -0.3907 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0875 0.8162 1.5230 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1313 1.7438 -1.1809 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3312 2.4497 2.2074 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1519 -0.2566 1.4661 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2127 -1.3081 0.6489 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1676 -2.0507 -0.5964 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1910 1.9396 2.3683 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7059 3.3957 1.5013 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6857 4.5015 1.9642 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5403 3.3086 3.2563 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0868 -1.4145 -2.0569 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1229 0.7670 -1.3801 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2405 1.6062 0.1850 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5605 2.4166 -1.2436 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3114 4.1085 -0.2878 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5938 4.6866 1.1158 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2419 3.3740 0.1480 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6510 -0.9909 -3.3757 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3444 -1.9656 -4.0346 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0904 -2.4522 -2.5393 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7653 1.1668 -3.4584 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8651 0.6471 -2.9857 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0610 -0.1384 -4.2993 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5550 -3.4555 -0.4886 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6716 -2.2581 0.2668 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8729 -0.8105 0.7199 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5895 0.9886 -1.1218 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9701 -4.3846 1.0442 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4846 -2.2639 0.7945 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9650 1.0499 -0.4795 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4658 -3.4144 1.6307 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9496 -0.1463 0.3610 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7090 -2.3774 1.4186 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 10 1 0 0 0 0
2 11 1 0 0 0 0
2 22 1 0 0 0 0
3 13 1 0 0 0 0
3 23 1 0 0 0 0
4 22 2 0 0 0 0
5 23 2 0 0 0 0
6 24 1 0 0 0 0
6 61 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 15 1 0 0 0 0
7 33 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 34 1 0 0 0 0
9 13 1 0 0 0 0
9 18 1 0 0 0 0
10 11 1 0 0 0 0
10 14 1 0 0 0 0
10 17 1 0 0 0 0
11 35 1 0 0 0 0
12 16 1 0 0 0 0
12 19 1 0 0 0 0
12 36 1 0 0 0 0
13 14 1 0 0 0 0
13 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 16 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 20 1 0 0 0 0
17 21 1 0 0 0 0
17 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
22 25 1 0 0 0 0
23 24 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
25 26 2 0 0 0 0
25 59 1 0 0 0 0
26 27 1 0 0 0 0
26 60 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
28 30 1 0 0 0 0
28 62 1 0 0 0 0
29 31 2 0 0 0 0
29 63 1 0 0 0 0
30 32 2 0 0 0 0
30 64 1 0 0 0 0
31 32 1 0 0 0 0
31 65 1 0 0 0 0
32 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,2R,5R,6R,7S,8R,10R)-10-(2-hydroxyacetyl)oxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl] (E)-3-phenylprop-2-enoate
4.2 InChl
InChI=1S/C26H34O6/c1-16(2)26-14-20(30-22(29)15-27)25(4,32-26)19-12-10-17(3)23(19)24(26)31-21(28)13-11-18-8-6-5-7-9-18/h5-9,11,13,16-17,19-20,23-24,27H,10,12,14-15H2,1-4H3/b13-11+/t17-,19-,20-,23-,24+,25+,26-/m1/s1
4.3 InChlKey
GACOFEKSDCOVMV-RRYXBOBMSA-N
4.4 Canonical SMILES
CC1CCC2C1C(C3(CC(C2(O3)C)OC(=O)CO)C(C)C)OC(=O)C=CC4=CC=CC=C4
4.5 lsomeric SMILES
C[C@@H]1CC[C@@H]2[C@@H]1[C@@H]([C@@]3(C[C@H]([C@]2(O3)C)OC(=O)CO)C(C)C)OC(=O)/C=C/C4=CC=CC=C4
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
