3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
86 90 0 1 0 0 0 0 0999 V2000
4.8389 1.1631 0.8394 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7506 -2.6541 -0.2621 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4822 -1.4041 -1.6850 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3575 -1.6908 0.7472 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4032 -2.0116 1.8756 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2438 2.8991 0.2602 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2015 -1.1706 -0.1704 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5523 -0.7772 0.6520 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5613 0.1640 -0.5632 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4379 0.1717 -0.2563 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0366 -0.0064 -1.1441 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7990 0.4720 0.4107 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8306 -0.8843 -0.1053 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5785 -0.8277 0.6783 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7401 -2.0693 0.6833 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3465 1.1144 -1.3753 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3928 -2.0386 1.0627 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6712 1.4312 -0.6756 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1502 -2.2508 0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7943 -1.7283 1.6318 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8352 1.3606 -0.3046 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3776 -0.9581 -0.3188 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7296 1.3921 -1.2146 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5751 -2.0020 -1.4349 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1970 -0.0599 1.9990 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8994 -0.2819 1.2172 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1805 0.9554 0.3446 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0309 -0.5827 -2.5811 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9658 0.4749 -0.4118 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2468 1.3378 -1.4463 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9091 -1.6350 -0.5636 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5946 2.8299 -0.1720 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8165 -1.8069 -1.5227 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0125 -1.6114 0.8948 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5223 3.3648 1.2275 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4509 3.6245 -1.2431 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3106 2.4509 0.9122 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5184 3.2452 1.9052 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7380 0.6939 0.3811 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6310 -0.3467 -1.1933 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5932 0.9342 1.3816 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7122 -0.3615 0.8591 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2906 -3.0599 0.8245 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8704 -1.6505 1.6850 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5680 0.6985 -2.3627 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1598 2.0684 -1.5540 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8434 -2.6309 1.8047 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5434 -2.6984 0.2054 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4899 2.0825 0.1866 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2659 2.0087 -1.3878 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1089 -2.8212 -0.8227 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6903 -2.9020 0.7977 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6992 -1.2523 2.6145 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3185 -2.6746 1.8139 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8719 1.0911 -1.3682 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5354 1.9452 -0.2876 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2915 1.9898 -2.0233 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2969 -2.3681 -1.9729 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1267 -2.9105 -1.1814 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1724 -1.4459 -2.1594 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6053 0.8472 1.8673 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6461 -0.7191 2.6760 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0810 0.2445 2.5640 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7786 0.0409 2.2594 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7418 -0.9801 1.1950 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6895 1.7325 0.9211 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8796 0.6766 -0.4552 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8468 -0.1958 -3.1968 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1242 -1.6689 -2.6107 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1243 -0.3168 -3.1298 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0344 0.4286 -0.6598 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6160 2.3677 -1.4721 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4592 0.9460 -2.4464 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4757 -1.4048 -2.4759 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4496 -2.8361 -1.4404 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9079 -1.8700 -1.6093 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5335 4.4613 1.2292 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5897 3.0641 1.7147 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3586 3.0497 1.8548 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9772 -3.1878 -1.0532 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2741 4.6894 -1.1354 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5053 3.2304 -2.2525 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7870 -2.1097 1.5232 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9437 4.2493 1.9884 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4818 3.3302 1.5714 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5682 2.7659 2.8861 H 0 0 0 0 0 0 0 0 0 0 0 0
1 29 1 0 0 0 0
1 37 1 0 0 0 0
2 31 1 0 0 0 0
2 80 1 0 0 0 0
3 31 2 0 0 0 0
4 34 1 0 0 0 0
4 83 1 0 0 0 0
5 34 2 0 0 0 0
6 37 2 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 24 1 0 0 0 0
8 10 1 0 0 0 0
8 17 1 0 0 0 0
8 25 1 0 0 0 0
9 11 1 0 0 0 0
9 16 1 0 0 0 0
9 39 1 0 0 0 0
10 12 1 0 0 0 0
10 18 1 0 0 0 0
10 40 1 0 0 0 0
11 13 1 0 0 0 0
11 23 1 0 0 0 0
11 28 1 0 0 0 0
12 14 1 0 0 0 0
12 21 1 0 0 0 0
12 41 1 0 0 0 0
13 19 1 0 0 0 0
13 22 1 0 0 0 0
13 42 1 0 0 0 0
14 20 1 0 0 0 0
14 26 1 0 0 0 0
14 31 1 0 0 0 0
15 19 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 18 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 47 1 0 0 0 0
17 48 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
21 27 1 0 0 0 0
21 32 1 0 0 0 0
21 55 1 0 0 0 0
22 29 1 0 0 0 0
22 33 1 0 0 0 0
22 34 1 0 0 0 0
23 30 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
24 58 1 0 0 0 0
24 59 1 0 0 0 0
24 60 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
25 63 1 0 0 0 0
26 27 1 0 0 0 0
26 64 1 0 0 0 0
26 65 1 0 0 0 0
27 66 1 0 0 0 0
27 67 1 0 0 0 0
28 68 1 0 0 0 0
28 69 1 0 0 0 0
28 70 1 0 0 0 0
29 30 1 0 0 0 0
29 71 1 0 0 0 0
30 72 1 0 0 0 0
30 73 1 0 0 0 0
32 35 1 0 0 0 0
32 36 2 0 0 0 0
33 74 1 0 0 0 0
33 75 1 0 0 0 0
33 76 1 0 0 0 0
35 77 1 0 0 0 0
35 78 1 0 0 0 0
35 79 1 0 0 0 0
36 81 1 0 0 0 0
36 82 1 0 0 0 0
37 38 1 0 0 0 0
38 84 1 0 0 0 0
38 85 1 0 0 0 0
38 86 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,3aS,5aR,5bR,7aR,8S,9R,11aR,11bR,13aR,13bR)-9-acetyloxy-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a,8-dicarboxylic acid
4.2 InChl
InChI=1S/C32H48O6/c1-18(2)20-10-15-32(27(36)37)17-16-29(5)21(25(20)32)8-9-22-28(4)13-12-24(38-19(3)33)31(7,26(34)35)23(28)11-14-30(22,29)6/h20-25H,1,8-17H2,2-7H3,(H,34,35)(H,36,37)/t20-,21+,22+,23+,24+,25+,28+,29+,30+,31-,32-/m0/s1
4.3 InChlKey
JVQNCWJJEYAODC-ZESURFQCSA-N
4.4 Canonical SMILES
CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C(=O)O)OC(=O)C)C)C(=O)O
4.5 lsomeric SMILES
CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@H]([C@@]([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C(=O)O)OC(=O)C)C)C(=O)O
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
