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
-6.7220 1.7137 -0.5729 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2170 0.3396 2.8695 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1408 -1.5477 1.4168 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8463 0.6239 1.7672 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5188 0.6794 -0.0796 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0594 0.3533 -0.6639 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5834 -1.1435 -0.4893 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5332 -0.3659 -0.6805 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8410 0.7304 -0.6052 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3097 0.3209 -0.4579 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7225 -2.0946 -0.9591 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0021 1.4126 -0.2585 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0474 -0.0706 -0.4072 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0987 -1.8057 -0.3701 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6184 -1.4477 -1.4522 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9689 2.0971 -0.5589 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6584 -0.4982 -0.0477 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3296 1.3713 -1.0203 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0289 -1.0605 -1.0534 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1210 -0.1918 0.4325 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3728 1.3672 -0.8827 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5107 0.7020 1.4680 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4389 2.4212 -0.3029 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1948 2.0007 0.2245 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1923 -1.5420 0.9502 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4742 -1.7173 -0.9624 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0584 0.8983 1.5633 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0248 -1.9416 -1.2895 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7392 1.6811 1.6079 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1166 1.0558 -2.1003 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9650 -1.0530 -1.1702 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3990 -0.2604 1.0494 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7898 -1.4887 0.9528 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0311 0.3286 -0.6989 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4307 -1.8678 2.7813 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1770 0.4858 -1.7520 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4353 -0.2690 -1.7751 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1296 0.2456 0.6220 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4578 -3.1363 -0.7319 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8097 -2.0408 -2.0536 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1940 1.3879 0.8176 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4080 2.4085 -0.4603 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0551 -2.0152 0.6990 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7888 -2.5320 -0.8091 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4128 -0.9967 -2.4332 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6145 -2.5312 -1.6454 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7792 2.1932 -1.6361 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3793 2.8780 -0.0657 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1520 -0.7980 0.8872 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1532 1.2305 -2.0938 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7590 2.3740 -0.9334 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2880 1.4001 -1.9773 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4831 -0.2916 1.9124 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3871 1.1971 1.8888 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6579 1.2614 1.8616 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6297 2.5773 0.7636 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6711 3.3920 -0.7609 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3293 2.6578 0.3451 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9462 2.6023 -0.3026 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3869 -2.4736 0.9501 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4097 -0.7833 1.4525 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0551 -1.7369 1.5881 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8357 -2.6217 -0.4610 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0442 -1.6145 -1.8914 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8885 1.6036 1.4322 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7993 -2.8991 -1.7535 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9029 2.6145 2.1620 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9846 1.1358 2.1903 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7746 0.2697 -2.7795 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1741 1.2149 -2.3102 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6039 1.9770 -2.4005 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7655 -1.0128 -2.2471 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0231 -0.8045 -1.0227 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8574 -2.0957 -0.8566 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1601 -1.9948 1.6929 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7546 -1.2717 1.4264 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9879 -2.1962 0.1401 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9776 -0.3070 -1.5882 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7920 1.3550 -0.9866 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0796 0.3444 -0.3763 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8853 2.6054 -0.9247 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2337 1.0750 3.5058 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1788 -2.9190 2.9441 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4961 -1.7254 2.9852 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8222 -1.2529 3.4512 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 81 1 0 0 0 0
2 27 1 0 0 0 0
2 82 1 0 0 0 0
3 32 1 0 0 0 0
3 35 1 0 0 0 0
4 32 2 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 16 1 0 0 0 0
5 22 1 0 0 0 0
6 7 1 0 0 0 0
6 12 1 0 0 0 0
6 36 1 0 0 0 0
7 11 1 0 0 0 0
7 15 1 0 0 0 0
7 25 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
8 37 1 0 0 0 0
9 10 1 0 0 0 0
9 17 1 0 0 0 0
9 24 1 0 0 0 0
9 30 1 0 0 0 0
10 18 1 0 0 0 0
10 19 1 0 0 0 0
10 38 1 0 0 0 0
11 14 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 18 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 21 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 19 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 23 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 20 1 0 0 0 0
17 26 1 0 0 0 0
17 49 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
19 28 2 0 0 0 0
20 27 1 0 0 0 0
20 33 1 0 0 0 0
20 34 1 0 0 0 0
21 23 1 0 0 0 0
21 52 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
24 29 1 0 0 0 0
24 58 1 0 0 0 0
24 59 1 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
26 28 1 0 0 0 0
26 63 1 0 0 0 0
26 64 1 0 0 0 0
27 29 1 0 0 0 0
27 65 1 0 0 0 0
28 66 1 0 0 0 0
29 67 1 0 0 0 0
29 68 1 0 0 0 0
30 69 1 0 0 0 0
30 70 1 0 0 0 0
30 71 1 0 0 0 0
31 72 1 0 0 0 0
31 73 1 0 0 0 0
31 74 1 0 0 0 0
33 75 1 0 0 0 0
33 76 1 0 0 0 0
33 77 1 0 0 0 0
34 78 1 0 0 0 0
34 79 1 0 0 0 0
34 80 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 (3S,6R,7R,8S,11R,12S,15S,16R,19R,21R)-8,19-dihydroxy-3,7,11,16,20,20-hexamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-ene-7-carboxylate
4.2 InChl
InChI=1S/C31H50O4/c1-27(2)21-10-8-19-18-28(3)15-12-23-30(5,17-14-25(33)31(23,6)26(34)35-7)22(28)11-9-20(19)29(21,4)16-13-24(27)32/h8,20-25,32-33H,9-18H2,1-7H3/t20-,21-,22-,23+,24+,25-,28-,29+,30+,31+/m0/s1
4.3 InChlKey
YJCLBMDGUOAHFA-BUWPLOKVSA-N
4.4 Canonical SMILES
CC1(C(CCC2(C1CC=C3C2CCC4C(C3)(CCC5C4(CCC(C5(C)C(=O)OC)O)C)C)C)O)C
4.5 lsomeric SMILES
C[C@@]12CC[C@@H]3[C@@]([C@H]1CC[C@H]4C(=CC[C@@H]5[C@@]4(CC[C@H](C5(C)C)O)C)C2)(CC[C@@H]([C@]3(C)C(=O)OC)O)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
