3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
72 76 0 1 0 0 0 0 0999 V2000
3.3311 2.1888 1.6709 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9296 2.7786 -0.5335 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8371 0.7937 -0.2595 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2042 -0.0476 1.3970 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9070 1.1265 0.0254 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1776 -0.3700 0.4189 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5535 -0.9993 -0.0798 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7144 0.0047 0.2393 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3774 1.2308 -1.4131 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0354 0.6642 -1.2592 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6786 1.6610 0.8481 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1458 2.0061 0.2636 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5560 1.4743 -0.0577 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9354 -1.2621 0.1570 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4250 1.4119 -0.3259 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0633 -0.8497 -1.0353 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1669 -0.5202 -0.0756 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8067 -2.3252 0.7209 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5115 -1.3733 -1.5796 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2617 -2.0568 0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2599 -2.5790 1.1309 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7708 0.9091 0.6663 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1524 0.1440 0.9234 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6710 -0.1632 -1.4891 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0159 0.2953 0.2377 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0404 0.2365 -0.8702 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3825 -0.2656 -0.4039 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6677 -1.6305 -0.4391 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3399 0.6351 0.0628 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9102 -2.0949 -0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5823 0.1708 0.4947 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8674 -1.1941 0.4593 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2855 -0.3546 1.5160 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6862 0.1174 1.3349 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9550 0.6910 -2.1600 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3388 2.2768 -1.7443 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6202 0.8683 -2.1637 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5779 1.1225 1.7973 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8118 2.7219 1.0953 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9828 3.0037 -0.1618 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3121 -1.2279 1.0592 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2056 -2.3186 0.0569 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2564 2.0802 -0.0740 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3536 1.3934 -1.4179 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4702 -1.3035 -1.9468 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9369 -1.2828 -0.9174 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4545 -3.1844 0.1344 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2100 -2.3456 1.6417 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5831 -0.5068 -2.2370 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6035 -1.9222 -1.8390 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3319 -2.0370 -1.8626 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2739 -2.3411 0.4283 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1042 -2.5798 -0.8370 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4493 -2.1096 2.1041 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4083 -3.6551 1.2799 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0787 1.5969 1.4642 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5643 -0.0657 1.1173 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1488 1.2350 0.8316 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1811 -0.1923 0.7479 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8996 -0.1038 1.9602 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7632 0.9192 -1.6281 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0127 -0.5440 -2.2732 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6646 -0.5924 -1.6662 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0963 2.7764 1.7924 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2017 3.3130 0.2322 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6584 -0.4172 -1.6634 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1532 1.2410 -1.2955 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9293 -2.3422 -0.7988 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1290 1.7007 0.0969 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1321 -3.1577 -0.0344 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3276 0.8719 0.8588 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8348 -1.5557 0.7956 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 64 1 0 0 0 0
2 13 1 0 0 0 0
2 65 1 0 0 0 0
3 22 1 0 0 0 0
3 25 1 0 0 0 0
4 25 2 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
6 7 1 0 0 0 0
6 14 1 0 0 0 0
6 33 1 0 0 0 0
7 8 1 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
8 15 1 0 0 0 0
8 17 1 0 0 0 0
8 34 1 0 0 0 0
9 10 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 13 1 0 0 0 0
10 16 1 0 0 0 0
10 37 1 0 0 0 0
11 13 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 15 1 0 0 0 0
12 40 1 0 0 0 0
13 22 1 0 0 0 0
14 16 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 20 1 0 0 0 0
17 23 1 0 0 0 0
17 24 1 0 0 0 0
18 21 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
20 21 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
22 56 1 0 0 0 0
22 57 1 0 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
23 60 1 0 0 0 0
24 61 1 0 0 0 0
24 62 1 0 0 0 0
24 63 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
26 66 1 0 0 0 0
26 67 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 68 1 0 0 0 0
29 31 2 0 0 0 0
29 69 1 0 0 0 0
30 32 2 0 0 0 0
30 70 1 0 0 0 0
31 32 1 0 0 0 0
31 71 1 0 0 0 0
32 72 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,2S,4R,9R,10S,13R,14R)-2,14-dihydroxy-5,5,9-trimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl 2-phenylacetate
4.2 InChl
InChI=1S/C28H40O4/c1-25(2)12-7-13-26(3)21-11-10-20-16-27(21,23(29)15-22(25)26)17-28(20,31)18-32-24(30)14-19-8-5-4-6-9-19/h4-6,8-9,20-23,29,31H,7,10-18H2,1-3H3/t20-,21+,22-,23+,26+,27-,28+/m1/s1
4.3 InChlKey
RQZFFMTZMGJLHA-ZXUQJNMHSA-N
4.4 Canonical SMILES
CC1(CCCC2(C1CC(C34C2CCC(C3)C(C4)(COC(=O)CC5=CC=CC=C5)O)O)C)C
4.5 lsomeric SMILES
C[C@@]12CCCC([C@H]1C[C@@H]([C@]34[C@H]2CC[C@H](C3)[C@](C4)(COC(=O)CC5=CC=CC=C5)O)O)(C)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
