3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
100105 0 1 0 0 0 0 0999 V2000
3.7856 -1.1614 0.8695 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5229 -1.4803 -1.6995 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2860 0.7348 2.0908 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4529 2.0918 0.6244 O 0 0 0 0 0 0 0 0 0 0 0 0
11.8170 0.7198 -1.7646 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9082 -1.3332 -0.2090 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3219 -0.8460 0.4375 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8521 -0.1605 -0.0685 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7939 0.4647 -0.3181 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3354 -0.5238 -0.4089 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2031 0.8945 0.1436 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.2430 -0.2196 -0.1248 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0416 -1.7920 0.4489 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4377 -1.9491 0.3440 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3633 -2.5964 0.5139 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3664 1.1425 -0.7232 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7450 1.5786 -0.2181 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8615 -1.4633 0.6875 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9171 -2.9651 0.1644 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8719 2.1461 -0.4558 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5678 -2.1787 0.4808 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5802 0.6524 0.0567 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5225 0.4836 0.3471 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1166 -1.7300 -1.7018 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1653 -0.5565 1.9710 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3780 1.9265 -0.1698 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1093 -0.7109 -1.9283 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3794 -0.9194 0.9057 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0716 0.3231 0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4204 -0.6082 -1.6151 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4019 3.4438 0.1180 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0866 -2.7758 -0.8426 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8148 -3.2650 1.5647 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5411 3.5994 1.6033 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8848 4.4132 -0.6514 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5719 -0.1240 1.2717 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8523 -0.2154 0.5340 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8118 0.6929 0.7611 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1285 0.7025 0.0994 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1752 1.3986 0.6817 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2938 0.0149 -1.0918 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4217 1.4073 0.0557 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5403 0.0238 -1.7180 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6042 0.7199 -1.1442 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8057 0.0692 1.0033 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8838 0.2374 -1.3852 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1581 1.0448 1.2274 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1751 -1.5028 1.4916 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1920 -2.7838 1.0125 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4795 -2.3829 -0.6559 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0042 -3.4609 0.3015 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3890 -2.4601 1.5986 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6765 1.9692 -0.5265 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4158 1.0408 -1.8115 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6649 1.9505 0.8091 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0450 2.4271 -0.8380 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9181 -1.2418 1.7601 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5730 -2.2821 0.5324 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8438 -3.3076 -0.8707 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6582 -3.8311 0.7816 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7182 2.1491 -1.5430 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4394 1.5249 -0.5923 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2884 0.9668 1.0676 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4538 0.0221 0.0057 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5626 0.5051 1.4440 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8710 -2.5114 -1.8194 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2238 -2.1580 -2.1534 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4118 -0.8913 -2.3349 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8983 -1.4585 2.5290 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4169 0.2040 2.1981 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0914 -0.2064 2.4329 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8453 2.6348 0.5192 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9299 2.0283 -1.1135 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2153 -1.7474 -2.2513 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8884 -0.3996 -2.2477 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7934 -0.1067 -2.5284 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1147 -0.6986 1.9507 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4667 0.2054 -0.9371 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5839 1.2097 0.4661 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6443 0.2540 -2.2486 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5457 -1.0966 -2.0523 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1604 -2.0372 -1.6411 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0953 -3.1881 -0.7174 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4518 -3.5955 -1.1931 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3858 -4.2315 1.2817 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8859 -3.4349 1.7246 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3825 -2.9712 2.5276 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2106 -2.3801 -1.5061 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3377 4.6325 1.9098 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8180 2.9723 2.1335 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5412 3.3632 1.9719 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5444 5.3506 -0.2244 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7882 4.2934 -1.7253 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9642 -1.0449 -0.1545 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6496 1.4884 1.4851 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0424 1.9364 1.6174 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4898 -0.5219 -1.5852 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6754 -0.5097 -2.6550 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1160 2.3056 -0.0515 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5143 0.9212 -1.1200 H 0 0 0 0 0 0 0 0 0 0 0 0
1 28 1 0 0 0 0
1 36 1 0 0 0 0
2 30 1 0 0 0 0
2 88 1 0 0 0 0
3 36 2 0 0 0 0
4 42 1 0 0 0 0
4 99 1 0 0 0 0
5 44 1 0 0 0 0
5100 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 15 1 0 0 0 0
6 24 1 0 0 0 0
7 9 1 0 0 0 0
7 14 1 0 0 0 0
7 25 1 0 0 0 0
8 10 1 0 0 0 0
8 16 1 0 0 0 0
8 45 1 0 0 0 0
9 11 1 0 0 0 0
9 17 1 0 0 0 0
9 46 1 0 0 0 0
10 13 1 0 0 0 0
10 22 1 0 0 0 0
10 27 1 0 0 0 0
11 12 1 0 0 0 0
11 20 1 0 0 0 0
11 47 1 0 0 0 0
12 18 1 0 0 0 0
12 23 1 0 0 0 0
12 30 1 0 0 0 0
13 19 1 0 0 0 0
13 21 1 0 0 0 0
13 48 1 0 0 0 0
14 18 1 0 0 0 0
14 49 1 0 0 0 0
14 50 1 0 0 0 0
15 19 1 0 0 0 0
15 51 1 0 0 0 0
15 52 1 0 0 0 0
16 17 1 0 0 0 0
16 53 1 0 0 0 0
16 54 1 0 0 0 0
17 55 1 0 0 0 0
17 56 1 0 0 0 0
18 57 1 0 0 0 0
18 58 1 0 0 0 0
19 59 1 0 0 0 0
19 60 1 0 0 0 0
20 26 1 0 0 0 0
20 31 1 0 0 0 0
20 61 1 0 0 0 0
21 28 1 0 0 0 0
21 32 1 0 0 0 0
21 33 1 0 0 0 0
22 29 1 0 0 0 0
22 62 1 0 0 0 0
22 63 1 0 0 0 0
23 26 1 0 0 0 0
23 64 1 0 0 0 0
23 65 1 0 0 0 0
24 66 1 0 0 0 0
24 67 1 0 0 0 0
24 68 1 0 0 0 0
25 69 1 0 0 0 0
25 70 1 0 0 0 0
25 71 1 0 0 0 0
26 72 1 0 0 0 0
26 73 1 0 0 0 0
27 74 1 0 0 0 0
27 75 1 0 0 0 0
27 76 1 0 0 0 0
28 29 1 0 0 0 0
28 77 1 0 0 0 0
29 78 1 0 0 0 0
29 79 1 0 0 0 0
30 80 1 0 0 0 0
30 81 1 0 0 0 0
31 34 1 0 0 0 0
31 35 2 0 0 0 0
32 82 1 0 0 0 0
32 83 1 0 0 0 0
32 84 1 0 0 0 0
33 85 1 0 0 0 0
33 86 1 0 0 0 0
33 87 1 0 0 0 0
34 89 1 0 0 0 0
34 90 1 0 0 0 0
34 91 1 0 0 0 0
35 92 1 0 0 0 0
35 93 1 0 0 0 0
36 37 1 0 0 0 0
37 38 2 0 0 0 0
37 94 1 0 0 0 0
38 39 1 0 0 0 0
38 95 1 0 0 0 0
39 40 2 0 0 0 0
39 41 1 0 0 0 0
40 42 1 0 0 0 0
40 96 1 0 0 0 0
41 43 2 0 0 0 0
41 97 1 0 0 0 0
42 44 2 0 0 0 0
43 44 1 0 0 0 0
43 98 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-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]chrysen-9-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
4.2 InChl
InChI=1S/C39H56O5/c1-24(2)26-14-19-39(23-40)21-20-37(6)27(34(26)39)10-12-31-36(5)17-16-32(35(3,4)30(36)15-18-38(31,37)7)44-33(43)13-9-25-8-11-28(41)29(42)22-25/h8-9,11,13,22,26-27,30-32,34,40-42H,1,10,12,14-21,23H2,2-7H3/b13-9+/t26-,27+,30-,31+,32-,34+,36-,37+,38+,39+/m0/s1
4.3 InChlKey
VOQSZICWRNPAMF-IUGYEWCASA-N
4.4 Canonical SMILES
CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)OC(=O)C=CC6=CC(=C(C=C6)O)O)C)CO
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)OC(=O)/C=C/C6=CC(=C(C=C6)O)O)C)CO
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
