3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
84 88 0 1 0 0 0 0 0999 V2000
-7.2575 1.0275 -0.1804 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7162 -2.5415 0.5595 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3704 -1.1268 1.7940 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7489 -0.8797 -0.0844 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6804 -0.5960 -0.8147 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4877 0.5026 0.1479 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5260 0.3876 0.0942 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0117 0.4269 0.6176 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9483 0.5905 -0.4745 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7667 -0.5072 -0.4038 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6944 -0.7514 -0.5796 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6541 -1.7972 -0.9532 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6096 1.4794 0.9625 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5007 -1.9128 -1.0593 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7780 1.6999 0.3538 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1087 -1.8991 -0.4808 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9556 -1.6943 -1.5283 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3376 -0.5234 -0.2981 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9569 1.4954 0.2598 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6425 1.8517 0.5111 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5159 -1.6313 1.2606 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4666 0.0287 -2.2358 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0762 -0.2932 -1.0422 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3338 0.9964 -0.2409 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1440 -0.0271 2.0911 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8443 0.9477 -0.3634 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1648 1.8806 0.6326 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8889 -1.4731 0.7413 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8705 -1.2586 0.9480 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9417 -1.2665 -1.5224 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7870 2.9577 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8522 3.3857 -1.4367 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5872 3.8363 0.9930 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9873 -3.3158 1.7322 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5679 0.9654 -0.8436 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6172 -0.0638 1.0795 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8422 0.9845 -1.4904 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5782 -0.0557 -1.3930 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2324 -2.8086 -1.0034 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6936 -1.4339 -1.9840 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4834 1.1290 1.9913 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0889 2.4609 1.0322 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9910 -2.5411 -1.7998 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5541 -2.5097 -0.1461 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6919 2.2889 -0.5659 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3352 2.3104 1.0689 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6266 -2.5316 -1.2080 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1712 -2.4314 0.4715 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4536 -2.6692 -1.5982 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9601 -1.2901 -2.5472 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8950 1.3078 1.3397 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3718 2.3014 -0.4534 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2332 2.5107 1.2858 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0106 -2.5780 1.1165 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0472 -1.0490 1.9919 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4445 -1.9210 1.7483 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4055 0.2646 -2.7419 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0470 -0.6637 -2.9090 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1027 0.9592 -2.2216 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0540 -0.0456 -2.1114 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8866 -1.0144 -0.8994 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9521 0.7548 0.6341 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9199 1.7097 -0.8263 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2807 0.2620 2.6946 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0004 0.4265 2.5965 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2730 -1.1053 2.1956 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6400 1.3481 -1.3663 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4895 1.6469 1.6522 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5187 2.9057 0.4611 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6872 -0.7123 1.8735 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9570 -1.3963 0.8877 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4312 -2.2560 1.0474 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7052 -2.3350 -1.5091 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0348 -1.2017 -1.5434 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5676 -0.8494 -2.4640 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6840 0.7206 -0.9975 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7234 2.9943 -1.9657 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9511 3.0814 -1.9779 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9087 4.4779 -1.5181 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4628 4.8953 0.7927 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5422 3.5191 2.0295 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4846 -2.6985 2.4864 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6553 -4.1345 1.4521 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0594 -3.7390 2.1287 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
1 76 1 0 0 0 0
2 28 1 0 0 0 0
2 34 1 0 0 0 0
3 28 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 12 1 0 0 0 0
4 21 1 0 0 0 0
5 7 1 0 0 0 0
5 14 1 0 0 0 0
5 22 1 0 0 0 0
6 8 1 0 0 0 0
6 13 1 0 0 0 0
6 35 1 0 0 0 0
7 9 1 0 0 0 0
7 15 1 0 0 0 0
7 36 1 0 0 0 0
8 10 1 0 0 0 0
8 20 1 0 0 0 0
8 25 1 0 0 0 0
9 11 1 0 0 0 0
9 19 1 0 0 0 0
9 37 1 0 0 0 0
10 16 1 0 0 0 0
10 18 1 0 0 0 0
10 38 1 0 0 0 0
11 17 1 0 0 0 0
11 23 1 0 0 0 0
11 28 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 15 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 17 1 0 0 0 0
14 43 1 0 0 0 0
14 44 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
18 26 1 0 0 0 0
18 29 1 0 0 0 0
18 30 1 0 0 0 0
19 24 1 0 0 0 0
19 31 1 0 0 0 0
19 51 1 0 0 0 0
20 27 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
21 56 1 0 0 0 0
22 57 1 0 0 0 0
22 58 1 0 0 0 0
22 59 1 0 0 0 0
23 24 1 0 0 0 0
23 60 1 0 0 0 0
23 61 1 0 0 0 0
24 62 1 0 0 0 0
24 63 1 0 0 0 0
25 64 1 0 0 0 0
25 65 1 0 0 0 0
25 66 1 0 0 0 0
26 27 1 0 0 0 0
26 67 1 0 0 0 0
27 68 1 0 0 0 0
27 69 1 0 0 0 0
29 70 1 0 0 0 0
29 71 1 0 0 0 0
29 72 1 0 0 0 0
30 73 1 0 0 0 0
30 74 1 0 0 0 0
30 75 1 0 0 0 0
31 32 1 0 0 0 0
31 33 2 0 0 0 0
32 77 1 0 0 0 0
32 78 1 0 0 0 0
32 79 1 0 0 0 0
33 80 1 0 0 0 0
33 81 1 0 0 0 0
34 82 1 0 0 0 0
34 83 1 0 0 0 0
34 84 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-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-carboxylate
4.2 InChl
InChI=1S/C31H50O3/c1-19(2)20-11-16-31(26(33)34-8)18-17-29(6)21(25(20)31)9-10-23-28(5)14-13-24(32)27(3,4)22(28)12-15-30(23,29)7/h20-25,32H,1,9-18H2,2-8H3/t20-,21+,22-,23+,24-,25+,28-,29+,30+,31-/m0/s1
4.3 InChlKey
XNZIMRUZBOZIBC-JVRMVBBZSA-N
4.4 Canonical SMILES
CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)O)C)C(=O)OC
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)C)C(=O)OC
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
