3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
81 83 0 1 0 0 0 0 0999 V2000
2.8486 1.4114 2.4073 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0438 -1.7960 -2.2487 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0313 -2.7507 -0.1905 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3536 -3.1995 2.1575 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6507 -3.4480 -0.0806 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7383 0.0552 -0.1391 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1014 0.8355 0.9316 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1359 0.0341 0.5246 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8329 2.0395 1.1986 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2657 1.4619 1.1122 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5153 1.0715 0.4103 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0886 -1.3114 -0.3546 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1292 0.1184 -0.3402 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3946 -1.1659 -0.7570 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5866 0.2782 -0.8436 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8225 0.7800 -1.5214 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3130 -0.3357 -0.3732 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2962 0.0968 2.2926 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1863 2.3537 0.8364 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3421 1.3683 -0.0024 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5076 2.6423 0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3710 -1.0508 -0.7102 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6679 -0.2293 0.3506 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5351 0.6541 -2.3443 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1108 -1.7510 -0.8924 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7097 1.7220 -0.5166 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4241 -1.5301 0.7240 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8580 -0.5900 -0.5428 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7772 2.8659 -1.4846 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8070 1.0535 -0.1316 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1518 -0.4995 0.2172 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2091 -2.8103 0.8669 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2352 0.2400 -0.0872 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5027 0.2857 0.7181 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2498 1.1003 -1.3223 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1329 -0.6910 1.3500 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6314 2.5228 2.1612 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7085 2.8013 0.4198 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8854 2.1154 0.4877 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5859 -1.8895 -1.1387 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1601 -1.9245 0.5517 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4321 -1.2308 -1.8512 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9097 -2.0551 -0.3835 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4085 1.7035 -1.4777 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2842 0.1399 -2.2796 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1581 1.0576 -1.9183 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3624 0.3434 -1.2329 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6441 -0.1918 2.7693 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8163 0.7442 3.0102 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9019 -0.8109 2.1948 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3612 2.3085 1.9185 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5266 3.2095 0.6582 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4590 1.0292 1.0332 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0419 3.4060 0.7163 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2780 3.0910 -0.8382 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3834 -0.9570 -1.1194 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9141 -1.8273 -1.3387 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6629 -0.8853 1.2316 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8184 0.7921 0.7187 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5337 0.6961 -2.7908 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0287 1.6091 -2.5163 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9891 -0.0976 -2.9259 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8876 2.3221 2.7458 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4308 -1.7217 1.1382 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9318 -0.8256 1.3843 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8385 0.0566 -1.4237 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7637 -1.6202 -0.9044 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6303 3.8229 -0.9732 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0564 2.7935 -2.2999 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7653 2.9184 -1.9575 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7705 0.2401 0.5822 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7868 1.3218 -0.5136 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9194 -2.7116 -2.5777 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2026 -1.1190 1.1118 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8553 -4.0390 2.2329 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4321 -0.3375 1.6158 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7132 1.3109 1.0389 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3476 -0.0778 0.1246 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6929 0.6663 -2.1569 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2755 1.2274 -1.6876 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8501 2.0941 -1.0971 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 63 1 0 0 0 0
2 25 1 0 0 0 0
2 73 1 0 0 0 0
3 25 2 0 0 0 0
4 32 1 0 0 0 0
4 75 1 0 0 0 0
5 32 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 16 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 18 1 0 0 0 0
8 10 1 0 0 0 0
8 17 1 0 0 0 0
8 36 1 0 0 0 0
9 10 1 0 0 0 0
9 37 1 0 0 0 0
9 38 1 0 0 0 0
10 39 1 0 0 0 0
11 13 2 0 0 0 0
11 19 1 0 0 0 0
12 14 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 20 1 0 0 0 0
15 22 1 0 0 0 0
15 24 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 23 1 0 0 0 0
17 25 1 0 0 0 0
17 47 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 21 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
20 21 1 0 0 0 0
20 26 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 27 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
23 28 1 0 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
24 60 1 0 0 0 0
24 61 1 0 0 0 0
24 62 1 0 0 0 0
26 29 1 0 0 0 0
26 30 2 0 0 0 0
27 32 1 0 0 0 0
27 64 1 0 0 0 0
27 65 1 0 0 0 0
28 31 1 0 0 0 0
28 66 1 0 0 0 0
28 67 1 0 0 0 0
29 68 1 0 0 0 0
29 69 1 0 0 0 0
29 70 1 0 0 0 0
30 71 1 0 0 0 0
30 72 1 0 0 0 0
31 33 2 0 0 0 0
31 74 1 0 0 0 0
33 34 1 0 0 0 0
33 35 1 0 0 0 0
34 76 1 0 0 0 0
34 77 1 0 0 0 0
34 78 1 0 0 0 0
35 79 1 0 0 0 0
35 80 1 0 0 0 0
35 81 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-2-[(2R,3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-2-hydroxy-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,7,8,9-octahydrocyclopenta[a]naphthalen-3-yl]-6-methylhept-5-enoic acid
4.2 InChl
InChI=1S/C30H46O5/c1-18(2)9-8-10-20(27(34)35)26-24(31)17-30(7)23-12-11-21(19(3)4)28(5,15-14-25(32)33)22(23)13-16-29(26,30)6/h9,20-21,24,26,31H,3,8,10-17H2,1-2,4-7H3,(H,32,33)(H,34,35)/t20-,21+,24-,26+,28+,29-,30+/m1/s1
4.3 InChlKey
VPTZOSBKEDUOFE-KXGBKNTBSA-N
4.4 Canonical SMILES
CC(=CCCC(C1C(CC2(C1(CCC3=C2CCC(C3(C)CCC(=O)O)C(=C)C)C)C)O)C(=O)O)C
4.5 lsomeric SMILES
CC(=CCC[C@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CCC3=C2CC[C@H]([C@]3(C)CCC(=O)O)C(=C)C)C)C)O)C(=O)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 丁公藤 |
Stem of Taiwan Erycibe |
Caulis Erycibes |
| 茯苓 |
Indian Bread |
Poria |
7. 相关靶点
8. 相关疾病
