3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 58 0 1 0 0 0 0 0999 V2000
0.1752 -1.5967 -0.7844 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9149 1.0928 2.0394 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1165 -1.2715 -2.6601 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8312 1.4332 0.1270 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9432 -0.7332 1.2829 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6414 0.4745 0.5087 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9403 0.1307 -0.3139 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7383 -1.9349 0.2881 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6706 -1.1252 -1.1819 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0610 -2.2993 -0.4157 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8265 1.7613 1.3583 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4716 -0.3047 1.7895 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2821 1.3412 -1.2229 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7300 -1.1598 2.5452 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6403 2.8572 0.6616 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1852 -0.1236 0.5694 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6842 2.6790 -0.8482 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1951 -3.2230 0.9429 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4894 -0.2310 0.6890 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2876 -0.8435 -0.4854 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0829 1.2661 -2.3016 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7237 0.5597 0.9490 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2838 -0.7250 -1.5743 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7233 0.6851 -0.1486 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4941 0.0763 -1.3171 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1098 1.2142 -0.4971 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9082 0.7688 -0.2580 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9997 -0.8634 -2.0116 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6000 -1.4798 -1.6459 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7864 -2.7034 0.2983 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8762 -3.0982 -1.1470 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8409 2.1835 1.5852 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2979 1.5507 2.3222 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8478 -1.0238 2.5297 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4092 0.6480 2.3241 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6776 -1.6441 2.3173 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9304 -0.3167 3.2113 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1606 -1.8813 3.1431 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2174 3.8381 0.9097 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6630 2.8623 1.0592 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1634 -1.0953 1.0630 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1045 -0.1255 -0.0297 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3147 0.6366 1.3447 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6702 2.7506 -1.2606 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2614 3.5038 -1.2836 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7623 -3.0575 1.4462 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0008 -3.9871 0.1802 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8979 -3.6460 1.6670 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5547 0.3394 -2.6065 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2953 2.1417 -2.9068 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1942 0.1467 -2.1438 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8287 1.9311 1.0123 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0912 1.5074 -1.5516 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4180 0.1664 -0.4188 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8707 1.8240 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 20 1 0 0 0 0
2 22 2 0 0 0 0
3 23 2 0 0 0 0
4 24 1 0 0 0 0
4 26 1 0 0 0 0
4 52 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 12 1 0 0 0 0
5 14 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 27 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
7 16 1 0 0 0 0
8 10 1 0 0 0 0
8 18 1 0 0 0 0
9 10 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 15 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 19 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 17 1 0 0 0 0
13 21 2 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 17 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 20 2 0 0 0 0
19 22 1 0 0 0 0
20 23 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
24 25 2 0 0 0 0
25 51 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4aS,6aR,12aS,12bR)-4a,6a,12a-trimethyl-10-(methylamino)-4-methylidene-2,3,5,6,12,12b-hexahydro-1H-benzo[a]xanthene-8,11-dione
4.2 InChl
InChI=1S/C22H29NO3/c1-13-7-6-8-17-20(13,2)9-10-22(4)21(17,3)12-14-18(25)15(23-5)11-16(24)19(14)26-22/h11,17,23H,1,6-10,12H2,2-5H3/t17-,20-,21+,22-/m1/s1
4.3 InChlKey
PHNXNWIOYIAQFR-HLRQEUIKSA-N
4.4 Canonical SMILES
C[C@]12CC[C@@]3([C@]([C@@H]1CCCC2=C)(CC4=C(O3)C(=O)C=C(C4=O)NC)C)C
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
