3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 64 0 1 0 0 0 0 0999 V2000
-5.2002 1.4847 -0.0908 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7149 -1.2788 0.3633 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2618 2.7644 -0.3720 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9882 2.8736 1.1592 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2435 1.8947 -0.4356 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5740 -2.6215 0.4933 N 0 0 1 0 0 0 0 0 0 0 0 0
1.8226 0.2553 0.8645 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7113 -0.0117 -0.3185 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1766 -1.3381 -0.9503 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1935 -0.2671 1.1111 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8424 1.0358 -0.3950 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1321 -1.3779 1.1835 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0563 -2.3862 -0.8764 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4786 -1.8478 -0.3134 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1619 0.5474 0.2157 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5885 -0.8007 -0.3727 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2369 -0.9701 0.7179 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4936 -3.6520 0.5170 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1508 -1.8159 0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8171 -3.2382 -0.1737 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3991 2.3245 0.2380 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3308 -1.0667 -0.1335 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0983 0.2285 0.3409 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3693 1.6200 -1.4915 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5775 -1.3589 -0.7222 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0564 1.2452 0.2557 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5433 -0.3504 -0.8147 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2845 0.9309 -0.3327 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7271 3.9911 0.1353 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9204 3.1859 0.0754 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8615 0.3538 -0.9123 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3823 -1.1542 -2.0143 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0305 -0.5550 1.7597 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7975 0.6591 1.5425 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9553 1.2814 -1.4558 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0250 -1.6273 2.2492 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4326 -3.3292 -1.2930 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2432 -2.0587 -1.5360 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8164 -2.7575 -0.8273 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3234 -2.1557 0.7282 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1083 0.4884 1.3089 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9212 -0.7625 -1.4117 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1261 -4.5859 0.0742 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7043 -3.8927 1.5680 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7243 -3.3638 -1.2591 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6251 -3.8963 0.1652 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3939 1.0662 1.2888 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4136 -0.6057 0.2959 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7499 1.0273 -2.1673 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2117 2.6742 -1.7427 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4161 1.3955 -1.7217 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7936 -2.3533 -1.1022 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7966 2.2204 0.6482 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5045 -0.5774 -1.2694 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4542 3.8770 1.1888 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4511 4.8016 0.0081 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1735 4.2312 -0.4361 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7440 3.1598 1.1561 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0868 3.6395 -0.4717 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7938 3.8256 -0.0887 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 24 1 0 0 0 0
2 16 1 0 0 0 0
2 48 1 0 0 0 0
3 21 1 0 0 0 0
3 29 1 0 0 0 0
4 21 2 0 0 0 0
5 28 1 0 0 0 0
5 30 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
6 18 1 0 0 0 0
7 17 1 0 0 0 0
7 23 1 0 0 0 0
7 47 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 31 1 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
9 32 1 0 0 0 0
10 12 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 15 1 0 0 0 0
11 21 1 0 0 0 0
11 35 1 0 0 0 0
12 17 1 0 0 0 0
12 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 16 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 16 1 0 0 0 0
15 41 1 0 0 0 0
16 42 1 0 0 0 0
17 19 2 0 0 0 0
18 20 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 20 1 0 0 0 0
19 22 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
22 23 2 0 0 0 0
22 25 1 0 0 0 0
23 26 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
25 27 2 0 0 0 0
25 52 1 0 0 0 0
26 28 2 0 0 0 0
26 53 1 0 0 0 0
27 28 1 0 0 0 0
27 54 1 0 0 0 0
29 55 1 0 0 0 0
29 56 1 0 0 0 0
29 57 1 0 0 0 0
30 58 1 0 0 0 0
30 59 1 0 0 0 0
30 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (1R,15S,17R,18R,19S,20S)-17-hydroxy-6,18-dimethoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
4.2 InChl
InChI=1S/C23H30N2O5/c1-28-13-4-5-14-15-6-7-25-11-12-8-19(26)22(29-2)20(23(27)30-3)16(12)10-18(25)21(15)24-17(14)9-13/h4-5,9,12,16,18-20,22,24,26H,6-8,10-11H2,1-3H3/t12-,16+,18-,19-,20+,22+/m1/s1
4.3 InChlKey
MDJQWFFIUHUJSB-UQVJXISSSA-N
4.4 Canonical SMILES
COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=C4C=CC(=C5)OC)O
4.5 lsomeric SMILES
CO[C@H]1[C@@H](C[C@@H]2CN3CCC4=C([C@H]3C[C@@H]2[C@@H]1C(=O)OC)NC5=C4C=CC(=C5)OC)O
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
