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
-3.4339 2.6243 -1.1838 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1428 0.5865 -2.3225 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0498 2.3166 -1.3401 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6592 0.5205 1.5591 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4937 -0.4841 1.0962 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4343 0.3049 0.0928 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4463 0.9981 0.3119 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7632 -0.4400 -0.3530 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6763 1.7108 0.8857 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8213 -0.0663 2.3894 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6408 0.9381 -1.0879 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5710 1.7794 -0.6568 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3008 -1.0179 2.3215 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0164 0.8800 2.1425 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2407 -1.4415 0.7586 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8208 -0.9711 2.1541 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0879 1.7309 2.3771 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0979 -1.7415 0.3889 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8404 1.7922 -0.0930 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8414 0.6570 -0.6018 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6157 -1.2049 -1.6889 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7102 -1.7578 0.7339 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2578 0.4080 -0.6398 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0430 2.4644 0.5826 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9965 0.1211 -1.4219 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1271 -2.8965 -0.1489 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6479 0.3776 -1.2875 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5976 -1.0619 1.4599 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0835 1.1414 -1.6772 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9490 -0.9813 -1.8573 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5299 -2.0232 -1.2329 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8041 -3.3605 -1.8607 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9766 -1.9029 0.1995 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8058 1.1627 0.6674 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7935 0.1132 -0.2264 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3945 2.7309 1.1789 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5857 -0.1471 3.4559 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1137 -1.0627 2.0488 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2837 0.1520 -1.7628 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2962 1.5784 -1.6879 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2321 2.7220 -0.2139 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1273 2.0466 -1.5602 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0170 -2.0603 2.5234 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0473 -0.5020 3.2504 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1305 1.5586 2.9972 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9443 0.3046 2.0933 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7276 -2.4000 0.6069 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1535 0.0568 2.3455 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2631 -1.5999 2.9380 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8706 2.4187 2.7123 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4159 1.4087 3.2917 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6215 2.3393 1.8131 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5951 -1.5187 -0.5571 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8159 -2.2675 1.0241 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6709 -2.4830 0.1611 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4085 1.4979 -1.1578 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1896 1.0956 0.3408 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4323 -0.5214 -2.5266 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7528 -1.8765 -1.6542 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4526 -1.8378 -1.9689 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2318 -0.3599 0.1393 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5409 0.0983 -1.4123 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7947 2.7884 -0.1460 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7280 3.3860 1.0878 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5250 1.8245 1.3282 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6619 -0.1264 -2.4362 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5531 -0.7158 -1.0453 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1824 2.7138 -1.7970 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1783 -3.1588 0.0217 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0282 -2.7189 -1.2173 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5456 -3.7921 0.0977 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6983 1.1036 -2.1080 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4372 0.6642 -0.5869 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6543 -1.3103 1.4245 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3307 -0.2270 2.0958 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6367 -1.1215 -2.8911 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8564 1.2403 -2.4826 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2726 -4.1516 -1.3223 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4782 -3.3896 -2.9056 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8764 -3.5799 -1.8382 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0703 -1.9205 0.2521 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6300 -1.0032 0.7122 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5954 -2.7517 0.7787 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 68 1 0 0 0 0
2 29 1 0 0 0 0
2 77 1 0 0 0 0
3 29 2 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 10 1 0 0 0 0
4 17 1 0 0 0 0
5 6 1 0 0 0 0
5 13 1 0 0 0 0
5 18 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 34 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 35 1 0 0 0 0
8 15 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
9 14 1 0 0 0 0
9 19 1 0 0 0 0
9 36 1 0 0 0 0
10 14 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 12 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
13 16 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
15 16 1 0 0 0 0
15 22 1 0 0 0 0
15 47 1 0 0 0 0
16 48 1 0 0 0 0
16 49 1 0 0 0 0
17 50 1 0 0 0 0
17 51 1 0 0 0 0
17 52 1 0 0 0 0
18 53 1 0 0 0 0
18 54 1 0 0 0 0
18 55 1 0 0 0 0
19 23 1 0 0 0 0
19 24 1 0 0 0 0
20 25 1 0 0 0 0
20 56 1 0 0 0 0
20 57 1 0 0 0 0
21 58 1 0 0 0 0
21 59 1 0 0 0 0
21 60 1 0 0 0 0
22 26 1 0 0 0 0
22 28 2 0 0 0 0
23 27 1 0 0 0 0
23 61 1 0 0 0 0
23 62 1 0 0 0 0
24 63 1 0 0 0 0
24 64 1 0 0 0 0
24 65 1 0 0 0 0
25 29 1 0 0 0 0
25 66 1 0 0 0 0
25 67 1 0 0 0 0
26 69 1 0 0 0 0
26 70 1 0 0 0 0
26 71 1 0 0 0 0
27 30 1 0 0 0 0
27 72 1 0 0 0 0
27 73 1 0 0 0 0
28 74 1 0 0 0 0
28 75 1 0 0 0 0
30 31 2 0 0 0 0
30 76 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
32 78 1 0 0 0 0
32 79 1 0 0 0 0
32 80 1 0 0 0 0
33 81 1 0 0 0 0
33 82 1 0 0 0 0
33 83 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[(3S,3aR,5aR,6S,7R,9aR,9bR)-3-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
4.2 InChl
InChI=1S/C30H50O3/c1-20(2)10-9-16-30(8,33)24-14-18-28(6)23(24)11-12-25-27(5,17-15-26(31)32)22(21(3)4)13-19-29(25,28)7/h10,22-25,33H,3,9,11-19H2,1-2,4-8H3,(H,31,32)/t22-,23-,24+,25-,27+,28-,29-,30+/m1/s1
4.3 InChlKey
SITSHJMXTJRDSK-CWLFXUQOSA-N
4.4 Canonical SMILES
CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1CC[C@H]3[C@]2(CC[C@@H]([C@]3(C)CCC(=O)O)C(=C)C)C)C)O)C
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
