3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
81 85 0 1 0 0 0 0 0999 V2000
-3.8139 -2.9392 -0.1630 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6680 -1.7616 -1.7867 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9993 -0.5501 0.1838 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6709 0.6754 -0.5609 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4582 -0.0400 0.7240 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2062 0.5655 -0.8289 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8789 0.1883 0.5108 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9107 -1.0797 1.3447 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2607 0.5716 -0.4490 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7919 0.6125 -0.3988 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4134 -0.6547 0.2359 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2241 -1.2102 1.4097 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4123 -1.1695 1.0184 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8380 1.1040 -1.7796 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8946 1.9331 -1.0849 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7323 -0.9897 1.5742 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7954 -1.7553 -0.7909 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6438 1.0758 -1.5391 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3200 0.5141 0.2462 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3174 1.0901 1.7912 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2883 1.9250 0.2493 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5992 -0.3643 -2.0093 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3658 1.7212 -0.6652 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9420 -0.5160 0.4129 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8241 2.0396 0.3533 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3794 0.7924 1.0662 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2399 -1.8287 -0.7072 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3947 -0.1684 0.6542 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1771 3.2874 1.1867 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4593 2.2106 -1.0398 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2849 -1.3611 1.5610 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7866 0.2104 0.2345 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7233 -4.1285 -0.9539 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6007 1.5173 0.1403 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5711 0.9197 1.2777 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5629 -2.0645 1.6812 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8314 -0.4321 2.2206 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1443 0.6514 -1.4403 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7914 -1.4049 2.3997 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1083 -2.1447 0.8581 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8792 -1.4396 1.9659 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6060 -1.9786 0.3092 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0314 0.4586 -2.6416 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1249 2.1203 -2.0746 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4518 2.7202 -0.4610 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8148 2.2627 -2.1266 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1637 -1.8945 2.0218 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9095 -0.1930 2.3046 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0706 -1.5532 -1.5824 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7163 -2.0600 -1.2789 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4588 -2.6550 -0.2672 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2456 1.4929 -2.3439 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3849 0.8404 2.5877 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0041 2.0453 1.3577 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2598 1.2855 2.3088 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8760 2.0237 1.2571 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8958 2.7814 -0.3162 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6537 -0.2597 -2.2889 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4748 -1.4226 -1.7898 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0345 -0.1304 -2.9154 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7435 2.6086 -0.1476 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9764 1.5329 -1.5545 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3373 -1.3414 1.0204 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4428 -0.6084 -0.5602 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4761 0.8294 1.0896 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0551 0.7901 2.1148 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7877 4.1986 0.7188 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2623 3.4008 1.2889 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7540 3.2256 2.1958 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5476 2.3156 -0.9629 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0753 3.1087 -1.5371 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2613 1.3629 -1.7017 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8037 -2.2092 1.0681 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2877 -1.7144 1.8331 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8096 -1.1016 2.5108 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4111 0.3738 1.1197 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2318 -0.5986 -0.3543 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8425 1.1233 -0.3633 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2153 -4.9380 -0.4081 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6747 -4.3979 -1.1125 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2356 -3.9868 -1.9102 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
1 33 1 0 0 0 0
2 27 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 8 1 0 0 0 0
3 17 1 0 0 0 0
4 6 1 0 0 0 0
4 14 1 0 0 0 0
4 34 1 0 0 0 0
5 9 1 0 0 0 0
5 12 1 0 0 0 0
5 20 1 0 0 0 0
6 7 1 0 0 0 0
6 15 1 0 0 0 0
6 22 1 0 0 0 0
7 13 1 0 0 0 0
7 19 1 0 0 0 0
7 35 1 0 0 0 0
8 13 1 0 0 0 0
8 36 1 0 0 0 0
8 37 1 0 0 0 0
9 10 1 0 0 0 0
9 18 2 0 0 0 0
10 11 1 0 0 0 0
10 21 1 0 0 0 0
10 38 1 0 0 0 0
11 16 1 0 0 0 0
11 24 1 0 0 0 0
11 27 1 0 0 0 0
12 16 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 18 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 23 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
17 51 1 0 0 0 0
18 52 1 0 0 0 0
19 23 1 0 0 0 0
19 28 2 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
20 55 1 0 0 0 0
21 25 1 0 0 0 0
21 56 1 0 0 0 0
21 57 1 0 0 0 0
22 58 1 0 0 0 0
22 59 1 0 0 0 0
22 60 1 0 0 0 0
23 61 1 0 0 0 0
23 62 1 0 0 0 0
24 26 1 0 0 0 0
24 63 1 0 0 0 0
24 64 1 0 0 0 0
25 26 1 0 0 0 0
25 29 1 0 0 0 0
25 30 1 0 0 0 0
26 65 1 0 0 0 0
26 66 1 0 0 0 0
28 31 1 0 0 0 0
28 32 1 0 0 0 0
29 67 1 0 0 0 0
29 68 1 0 0 0 0
29 69 1 0 0 0 0
30 70 1 0 0 0 0
30 71 1 0 0 0 0
30 72 1 0 0 0 0
31 73 1 0 0 0 0
31 74 1 0 0 0 0
31 75 1 0 0 0 0
32 76 1 0 0 0 0
32 77 1 0 0 0 0
32 78 1 0 0 0 0
33 79 1 0 0 0 0
33 80 1 0 0 0 0
33 81 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (3aR,5aR,5bS,7aS,11aS,13aR,13bS)-5a,5b,10,10,13b-pentamethyl-3-propan-2-ylidene-2,3a,4,5,6,7,8,9,11,11a,13,13a-dodecahydro-1H-cyclopenta[a]chrysene-7a-carboxylate
4.2 InChl
InChI=1S/C31H48O2/c1-20(2)21-11-13-28(5)22(21)12-14-30(7)25(28)10-9-23-24-19-27(3,4)15-17-31(24,26(32)33-8)18-16-29(23,30)6/h9,22,24-25H,10-19H2,1-8H3/t22-,24-,25+,28-,29+,30+,31-/m0/s1
4.3 InChlKey
IOPWKRLDGMBGCA-BUESHWSCSA-N
4.4 Canonical SMILES
CC(=C1CCC2(C1CCC3(C2CC=C4C3(CCC5(C4CC(CC5)(C)C)C(=O)OC)C)C)C)C
4.5 lsomeric SMILES
CC(=C1CC[C@]2([C@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)OC)C)C)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
