3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
85 89 0 1 0 0 0 0 0999 V2000
-1.2180 3.1092 0.9177 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1976 -1.2511 -1.4057 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6943 2.4575 -0.7948 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3272 0.9559 -1.8962 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7604 0.8193 0.0705 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6960 0.5991 0.7981 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4722 -0.5963 -0.0521 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5352 -0.4410 -0.0584 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0073 -0.6170 -0.4841 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9690 -0.6016 0.4951 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7887 0.3929 0.4222 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6966 1.7661 0.8917 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7125 0.7444 0.4884 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5938 -1.6047 -0.8277 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5243 1.9273 0.9489 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7987 -1.7748 -0.2215 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1509 1.7918 0.4019 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9929 1.7433 1.3902 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3621 0.3997 0.2461 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9652 -1.5550 -0.1943 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5751 -2.0586 -0.2189 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5391 1.4575 -1.3369 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5079 0.0701 2.2602 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1072 0.3243 0.9479 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3516 -1.0170 0.2334 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1792 -0.3220 -1.9921 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9118 -1.0390 -0.0255 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9501 -2.1178 0.4562 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8695 1.3754 -0.8828 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9821 0.8681 1.5953 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8575 1.3952 -0.8240 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8099 -2.9947 0.1779 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5665 -3.9480 -0.9542 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8835 -3.4099 1.4511 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9312 3.1515 -2.0238 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5154 -0.9856 0.9726 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6037 -0.0529 -1.0719 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8788 -0.9298 1.5373 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6197 0.0306 1.4500 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7301 1.4310 1.9323 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0652 -2.5928 -0.8535 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4817 -1.3046 -1.8740 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5456 2.4796 0.0071 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0461 2.5887 1.6801 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3444 -2.4201 -0.9052 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7297 -2.3054 0.7343 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7085 2.4701 1.0587 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2146 2.2558 -0.5873 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0258 1.4063 2.4329 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4876 2.7224 1.3845 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8777 -1.4528 -1.2833 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6155 -2.6233 -1.1597 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8994 -2.6317 0.4284 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0283 0.7996 -2.0416 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4720 1.7545 -1.8119 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0368 2.3840 -1.2867 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4571 -0.1046 2.7724 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0209 0.7953 2.8856 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0348 -0.8745 2.3172 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1131 0.1537 2.0322 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9103 1.0363 0.7341 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9298 -1.6900 0.8755 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9598 -0.8484 -0.6646 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1324 0.7395 -2.2301 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4324 -0.8356 -2.6025 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1419 -0.6662 -2.3731 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8701 -1.1711 0.4915 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3776 -3.1111 0.2706 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8234 -2.0350 1.5428 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0772 0.8836 1.5404 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6624 1.8792 1.8656 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7042 0.1987 2.4170 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9476 1.3394 -0.9305 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4240 1.2031 -1.8078 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6206 2.4306 -0.5565 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8007 3.6216 1.5034 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5515 -2.1518 -1.5000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8225 -3.5837 -1.6647 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4989 -4.1000 -1.5093 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2286 -4.9267 -0.5968 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7683 -4.4591 1.7036 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0676 -2.7277 2.2738 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4136 2.4866 -2.7466 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9911 3.5425 -2.4246 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6008 3.9905 -1.8168 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 76 1 0 0 0 0
2 27 1 0 0 0 0
2 77 1 0 0 0 0
3 29 1 0 0 0 0
3 35 1 0 0 0 0
4 29 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 12 1 0 0 0 0
5 22 1 0 0 0 0
6 8 1 0 0 0 0
6 15 1 0 0 0 0
6 23 1 0 0 0 0
7 9 1 0 0 0 0
7 14 1 0 0 0 0
7 36 1 0 0 0 0
8 10 1 0 0 0 0
8 16 1 0 0 0 0
8 37 1 0 0 0 0
9 11 1 0 0 0 0
9 21 1 0 0 0 0
9 26 1 0 0 0 0
10 13 1 0 0 0 0
10 20 1 0 0 0 0
10 38 1 0 0 0 0
11 17 1 0 0 0 0
11 19 1 0 0 0 0
11 39 1 0 0 0 0
12 17 1 0 0 0 0
12 40 1 0 0 0 0
13 18 1 0 0 0 0
13 24 1 0 0 0 0
13 29 1 0 0 0 0
14 16 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 18 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 45 1 0 0 0 0
16 46 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 27 1 0 0 0 0
19 30 1 0 0 0 0
19 31 1 0 0 0 0
20 25 1 0 0 0 0
20 32 1 0 0 0 0
20 51 1 0 0 0 0
21 28 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
24 25 1 0 0 0 0
24 60 1 0 0 0 0
24 61 1 0 0 0 0
25 62 1 0 0 0 0
25 63 1 0 0 0 0
26 64 1 0 0 0 0
26 65 1 0 0 0 0
26 66 1 0 0 0 0
27 28 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
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 33 1 0 0 0 0
32 34 2 0 0 0 0
33 78 1 0 0 0 0
33 79 1 0 0 0 0
33 80 1 0 0 0 0
34 81 1 0 0 0 0
34 82 1 0 0 0 0
35 83 1 0 0 0 0
35 84 1 0 0 0 0
35 85 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (1R,3aS,5aR,5bR,6S,7aR,9S,11aS,11bR,13aR,13bR)-6,9-dihydroxy-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/C31H50O4/c1-18(2)19-11-14-31(26(34)35-8)16-15-29(6)20(25(19)31)9-10-21-28(5)13-12-23(32)27(3,4)22(28)17-24(33)30(21,29)7/h19-25,32-33H,1,9-17H2,2-8H3/t19-,20+,21+,22-,23-,24-,25+,28+,29+,30-,31-/m0/s1
4.3 InChlKey
CGYOWBLQAOKBMA-NQKDGRJMSA-N
4.4 Canonical 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]5C[C@@H]([C@]4([C@@]3(CC2)C)C)O)(C)C)O)C)C(=O)OC
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
